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Anisotropic thermal expansion of Lan(Ti,Fe)nO3n+2 (n=5 and 6)

Authors:

Wolfel, Alexander; Dorscht, Philipp; Lichtenberg, Frank; van Smaalen, Sander

Journal:

Acta Crystallographica, Section B 69 137-144 (2013)

DOI:

https://doi.org/10.1107/S2052519213003126

B-IncStrDB ID: 6872EpvgNl Entry date: 2013-03-27 Last revision: 2022-01-18

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n5_090K

Chemical data

Structural Formula Sum: Fe0.615 La3.333 O11.333 Ti2.718 [ Help ]

Formula weight: 808.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+1/2,x2,x3,x4+1/2
6 -x1+3/4,-x2,x3+1/2,-x4+3/4
7 -x1+1/2,-x2,-x3,-x4
8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
9 x1+3/4,x2+1/2,x3,x4+1/4
10 -x1,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+3/4,-x2+1/2,-x3,-x4+3/4
12 x1+3/4,x2,-x3+1/2,x4+1/4
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.827(5) Å [ Help ]

b: 5.218(4) Å [ Help ]

c: 5.537(3) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.02(5) ° [ Help ]

Volume: 226.1(3) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.083333 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 90 K [ Help ]

μ: 18.677 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 7093 [ Help ]

Nb. of observed reflections: 6809 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0292 [ Help ]

wR(obs): 0.0431 [ Help ]

R(all): 0.0310 [ Help ]

wR(all): 0.0433 [ Help ]

S(all): 2.66 [ Help ]

S(obs): 2.70 [ Help ]

Nb. of reflections: 7093 [ Help ]

Nb. of parameters: 147 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0168 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 5.27 e_Å-3 [ Help ]

Δρ(min): -3.60 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1410(60) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.000401(17) -0.01749(3) 0.00289(2) Uani 0.00172(4) 16 0.125 d ? ? ?
La2 La -0.00128(4) 0.29590(4) -0.09028(4) Uani 0.00192(5) 16 0.0417 d ? ? ?
La3 La -0.00316(4) -0.22544(5) 0.04476(4) Uani 0.00432(5) 16 0.0417 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00120(10) 8 0.0214(8) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00120(10) 8 0.0203(8) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00120(10) 16 0.0363(7) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00120(10) 16 0.0053(7) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00120(10) 16 0.0406(6) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00120(10) 16 0.0010(6) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00107(10) 8 0.0213(8) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00107(10) 8 0.0203(8) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00107(10) 16 0.0366(7) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00107(10) 16 0.0051(7) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00107(10) 16 0.0394(6) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00107(10) 16 0.0022(6) d ? ? ?
O1 O 0.00002(19) 0.0037(3) 0.5556(3) Uani 0.0034(3) 16 0.2083 d ? ? ?
O2 O 0.22615(18) 0.2144(3) 0.2075(2) Uani 0.0038(3) 16 0.25 d ? ? ?
O3 O 0.77553(18) 0.2050(3) 0.2024(2) Uani 0.0035(3) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00100(6) 0.00266(7) 0.00152(7) 0.00023(8) -0.00012(5) -0.00089(3)
La2 La 0.00067(7) 0.00357(9) 0.00151(7) -0.00079(9) 0.00075(9) -0.00151(6)
La3 La 0.00046(7) 0.00877(11) 0.00374(8) 0.00076(10) 0.00003(10) -0.00364(7)
Ti11 Ti 0.00125(16) 0.00125(19) 0.00110(16) 0.0001(3) -0.00055(17) -0.00015(11)
Fe11 Fe 0.00125(16) 0.00125(19) 0.00110(16) 0.0001(3) -0.00055(17) -0.00015(11)
Ti12 Ti 0.00125(16) 0.00125(19) 0.00110(16) 0.0001(3) -0.00055(17) -0.00015(11)
Fe12 Fe 0.00125(16) 0.00125(19) 0.00110(16) 0.0001(3) -0.00055(17) -0.00015(11)
Ti13 Ti 0.00125(16) 0.00125(19) 0.00110(16) 0.0001(3) -0.00055(17) -0.00015(11)
Fe13 Fe 0.00125(16) 0.00125(19) 0.00110(16) 0.0001(3) -0.00055(17) -0.00015(11)
Ti21 Ti 0.00130(16) 0.00118(19) 0.00072(16) 0.0002(3) -0.00048(17) 0.00013(11)
Fe21 Fe 0.00130(16) 0.00118(19) 0.00072(16) 0.0002(3) -0.00048(17) 0.00013(11)
Ti22 Ti 0.00130(16) 0.00118(19) 0.00072(16) 0.0002(3) -0.00048(17) 0.00013(11)
Fe22 Fe 0.00130(16) 0.00118(19) 0.00072(16) 0.0002(3) -0.00048(17) 0.00013(11)
Ti23 Ti 0.00130(16) 0.00118(19) 0.00072(16) 0.0002(3) -0.00048(17) 0.00013(11)
Fe23 Fe 0.00130(16) 0.00118(19) 0.00072(16) 0.0002(3) -0.00048(17) 0.00013(11)
O1 O 0.0023(5) 0.0032(6) 0.0049(5) -0.0003(5) 0.0001(4) -0.0004(4)
O2 O 0.0037(5) 0.0041(6) 0.0036(5) -0.0003(4) 0.0000(4) 0.0004(4)
O3 O 0.0045(5) 0.0036(6) 0.0025(5) 0.0000(4) 0.0009(4) 0.0012(4)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.125000 0.950000
2 0.000000 0.208333 0.950000
3 0.000000 0.250000 0.950000
4 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.125
La2 0.107948(3) 0.0417
La3 -0.102079(4) 0.0417
Ti11 0 0.0417
Fe11 0 0.0417
Ti12 0.0417 0.0417
Fe12 0.0417 0.0417
Ti13 0.0833 0.0417
Fe13 0.0833 0.0417
Ti21 0 0.0417
Fe21 0 0.0417
Ti22 0.0417 0.0417
Fe22 0.0417 0.0417
Ti23 0.0833 0.0417
Fe23 0.0833 0.0417
O1 0 0.2083
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0059(3)
Ti11y1 0 0.1267(3)
Ti11z1 0 -0.0769(2)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.00226(17)
Ti11y6 0 0.02445(15)
Ti11z6 0 0.02821(13)
Fe11x1 0 -0.0059(3)
Fe11y1 0 0.1267(3)
Fe11z1 0 -0.0769(2)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.00226(17)
Fe11y6 0 0.02445(15)
Fe11z6 0 0.02821(13)
Ti12x1 0 -0.0059(3)
Ti12y1 0 0.1267(3)
Ti12z1 0 -0.0769(2)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.00226(17)
Ti12y6 0 0.02445(15)
Ti12z6 0 0.02821(13)
Fe12x1 0 -0.0059(3)
Fe12y1 0 0.1267(3)
Fe12z1 0 -0.0769(2)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.00226(17)
Fe12y6 0 0.02445(15)
Fe12z6 0 0.02821(13)
Ti13x1 0 -0.0059(3)
Ti13y1 0 0.1267(3)
Ti13z1 0 -0.0769(2)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.00226(17)
Ti13y6 0 0.02445(15)
Ti13z6 0 0.02821(13)
Fe13x1 0 -0.0059(3)
Fe13y1 0 0.1267(3)
Fe13z1 0 -0.0769(2)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.00226(17)
Fe13y6 0 0.02445(15)
Fe13z6 0 0.02821(13)
Ti21x1 0 0.0023(3)
Ti21y1 0 0.1441(3)
Ti21z1 0 -0.0846(2)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.00184(17)
Ti21y6 0 0.02354(15)
Ti21z6 0 0.02883(12)
Fe21x1 0 0.0023(3)
Fe21y1 0 0.1441(3)
Fe21z1 0 -0.0846(2)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.00184(17)
Fe21y6 0 0.02354(15)
Fe21z6 0 0.02883(12)
Ti22x1 0 0.0023(3)
Ti22y1 0 0.1441(3)
Ti22z1 0 -0.0846(2)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.00184(17)
Ti22y6 0 0.02354(15)
Ti22z6 0 0.02883(12)
Fe22x1 0 0.0023(3)
Fe22y1 0 0.1441(3)
Fe22z1 0 -0.0846(2)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.00184(17)
Fe22y6 0 0.02354(15)
Fe22z6 0 0.02883(12)
Ti23x1 0 0.0023(3)
Ti23y1 0 0.1441(3)
Ti23z1 0 -0.0846(2)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.00184(17)
Ti23y6 0 0.02354(15)
Ti23z6 0 0.02883(12)
Fe23x1 0 0.0023(3)
Fe23y1 0 0.1441(3)
Fe23z1 0 -0.0846(2)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.00184(17)
Fe23y6 0 0.02354(15)
Fe23z6 0 0.02883(12)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 -0.00016(4)
La1 y 1 1 0.03182(3)
La1 z 1 1 0.00235(2)
La1 x 1 2 0.00011(2)
La1 y 1 2 0.00132(3)
La1 z 1 2 -0.00083(3)
O1 x 2 1 0.0005(2)
O1 y 2 1 0.0108(3)
O1 z 2 1 -0.0136(3)
O1 x 2 2 -0.0007(2)
O1 y 2 2 0.0137(3)
O1 z 2 2 0.0007(3)
O1 x 2 3 -0.0011(3)
O1 y 2 3 0.0015(4)
O1 z 2 3 0.0076(3)
O1 x 2 4 0.0007(3)
O1 y 2 4 -0.0143(4)
O1 z 2 4 0.0023(4)
O2 x 3 1 -0.00064(19)
O2 y 3 1 0.0343(3)
O2 z 3 1 0.0034(3)
O2 x 3 2 -0.0098(2)
O2 y 3 2 -0.0061(3)
O2 z 3 2 0.0147(3)
O2 x 3 3 0.0114(3)
O2 y 3 3 -0.0059(4)
O2 z 3 3 -0.0084(3)
O2 x 3 4 0.0054(2)
O2 y 3 4 0.0088(4)
O2 z 3 4 -0.0019(3)
O2 x 3 5 -0.0118(3)
O2 y 3 5 0.0058(5)
O2 z 3 5 0.0045(4)
O2 x 3 6 0
O2 y 3 6 0
O2 z 3 6 0
O3 x 4 1 -0.00011(19)
O3 y 4 1 0.0347(3)
O3 z 4 1 0.0010(3)
O3 x 4 2 0.0057(2)
O3 y 4 2 0.0015(3)
O3 z 4 2 0.0170(2)
O3 x 4 3 -0.0121(3)
O3 y 4 3 -0.0047(4)
O3 z 4 3 -0.0062(3)
O3 x 4 4 -0.0026(2)
O3 y 4 4 0.0061(4)
O3 z 4 4 -0.0012(3)
O3 x 4 5 0.0124(3)
O3 y 4 5 0.0045(5)
O3 z 4 5 0.0023(4)
O3 x 4 6 0
O3 y 4 6 0
O3 z 4 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00013(4)
La1 U22 1 1 0.00071(5)
La1 U33 1 1 0.00039(5)
La1 U12 1 1 -0.00015(5)
La1 U13 1 1 0.00001(4)
La1 U23 1 1 -0.00016(4)
La1 U11 1 2 0.00052(4)
La1 U22 1 2 -0.00047(6)
La1 U33 1 2 0.00004(5)
La1 U12 1 2 -0.00004(8)
La1 U13 1 2 0.00023(7)
La1 U23 1 2 0.00037(4)

n5_150K

Chemical data

Structural Formula Sum: Fe0.615 La3.333 O11.333 Ti2.718 [ Help ]

Formula weight: 808.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+1/2,x2,x3,x4+1/2
6 -x1+3/4,-x2,x3+1/2,-x4+3/4
7 -x1+1/2,-x2,-x3,-x4
8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
9 x1+3/4,x2+1/2,x3,x4+1/4
10 -x1,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+3/4,-x2+1/2,-x3,-x4+3/4
12 x1+3/4,x2,-x3+1/2,x4+1/4
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8266(15) Å [ Help ]

b: 5.2203(13) Å [ Help ]

c: 5.5404(11) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 89.988(16) ° [ Help ]

Volume: 226.37(8) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.083333 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 150 K [ Help ]

μ: 18.657 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 6469 [ Help ]

Nb. of observed reflections: 6210 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0287 [ Help ]

wR(obs): 0.0428 [ Help ]

R(all): 0.0305 [ Help ]

wR(all): 0.0431 [ Help ]

S(all): 2.66 [ Help ]

S(obs): 2.70 [ Help ]

Nb. of reflections: 6469 [ Help ]

Nb. of parameters: 147 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0149 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 4.28 e_Å-3 [ Help ]

Δρ(min): -3.18 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1430(60) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.000404(18) -0.01712(3) 0.00283(2) Uani 0.00209(4) 16 0.125 d ? ? ?
La2 La -0.00129(4) 0.29525(4) -0.09007(4) Uani 0.00240(5) 16 0.0417 d ? ? ?
La3 La -0.00303(4) -0.22652(5) 0.04591(5) Uani 0.00552(6) 16 0.0417 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00127(11) 8 0.0216(9) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00127(11) 8 0.0200(9) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00127(11) 16 0.0356(7) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00127(11) 16 0.0061(7) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00127(11) 16 0.0403(6) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00127(11) 16 0.0014(6) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00110(10) 8 0.0216(9) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00110(10) 8 0.0200(9) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00110(10) 16 0.0365(7) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00110(10) 16 0.0051(7) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00110(10) 16 0.0389(6) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00110(10) 16 0.0028(6) d ? ? ?
O1 O -0.0001(2) 0.0035(3) 0.5550(3) Uani 0.0037(3) 16 0.2083 d ? ? ?
O2 O 0.2262(2) 0.2147(3) 0.2076(2) Uani 0.0037(3) 16 0.25 d ? ? ?
O3 O 0.77522(19) 0.2053(3) 0.2024(2) Uani 0.0038(3) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00132(7) 0.00304(8) 0.00192(7) 0.00022(8) -0.00007(6) -0.00106(3)
La2 La 0.00075(8) 0.00447(10) 0.00198(8) -0.00059(10) 0.00061(10) -0.00189(7)
La3 La 0.00060(8) 0.01097(12) 0.00500(9) 0.00070(11) -0.00005(12) -0.00439(8)
Ti11 Ti 0.00144(17) 0.0013(2) 0.00109(17) 0.0005(3) -0.00083(19) -0.00023(12)
Fe11 Fe 0.00144(17) 0.0013(2) 0.00109(17) 0.0005(3) -0.00083(19) -0.00023(12)
Ti12 Ti 0.00144(17) 0.0013(2) 0.00109(17) 0.0005(3) -0.00083(19) -0.00023(12)
Fe12 Fe 0.00144(17) 0.0013(2) 0.00109(17) 0.0005(3) -0.00083(19) -0.00023(12)
Ti13 Ti 0.00144(17) 0.0013(2) 0.00109(17) 0.0005(3) -0.00083(19) -0.00023(12)
Fe13 Fe 0.00144(17) 0.0013(2) 0.00109(17) 0.0005(3) -0.00083(19) -0.00023(12)
Ti21 Ti 0.00146(17) 0.0012(2) 0.00065(17) 0.0005(3) -0.00065(19) 0.00020(12)
Fe21 Fe 0.00146(17) 0.0012(2) 0.00065(17) 0.0005(3) -0.00065(19) 0.00020(12)
Ti22 Ti 0.00146(17) 0.0012(2) 0.00065(17) 0.0005(3) -0.00065(19) 0.00020(12)
Fe22 Fe 0.00146(17) 0.0012(2) 0.00065(17) 0.0005(3) -0.00065(19) 0.00020(12)
Ti23 Ti 0.00146(17) 0.0012(2) 0.00065(17) 0.0005(3) -0.00065(19) 0.00020(12)
Fe23 Fe 0.00146(17) 0.0012(2) 0.00065(17) 0.0005(3) -0.00065(19) 0.00020(12)
O1 O 0.0022(5) 0.0033(6) 0.0055(6) -0.0006(6) 0.0001(4) -0.0005(4)
O2 O 0.0037(6) 0.0039(6) 0.0035(5) -0.0002(4) 0.0002(4) 0.0004(4)
O3 O 0.0054(6) 0.0037(6) 0.0022(5) 0.0000(4) 0.0005(4) 0.0017(4)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.125000 0.950000
2 0.000000 0.208333 0.950000
3 0.000000 0.250000 0.950000
4 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.125
La2 0.107894(4) 0.0417
La3 -0.102169(4) 0.0417
Ti11 0 0.0417
Fe11 0 0.0417
Ti12 0.0417 0.0417
Fe12 0.0417 0.0417
Ti13 0.0833 0.0417
Fe13 0.0833 0.0417
Ti21 0 0.0417
Fe21 0 0.0417
Ti22 0.0417 0.0417
Fe22 0.0417 0.0417
Ti23 0.0833 0.0417
Fe23 0.0833 0.0417
O1 0 0.2083
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0063(3)
Ti11y1 0 0.1267(3)
Ti11z1 0 -0.0775(3)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.00161(18)
Ti11y6 0 0.02455(15)
Ti11z6 0 0.02839(13)
Fe11x1 0 -0.0063(3)
Fe11y1 0 0.1267(3)
Fe11z1 0 -0.0775(3)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.00161(18)
Fe11y6 0 0.02455(15)
Fe11z6 0 0.02839(13)
Ti12x1 0 -0.0063(3)
Ti12y1 0 0.1267(3)
Ti12z1 0 -0.0775(3)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.00161(18)
Ti12y6 0 0.02455(15)
Ti12z6 0 0.02839(13)
Fe12x1 0 -0.0063(3)
Fe12y1 0 0.1267(3)
Fe12z1 0 -0.0775(3)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.00161(18)
Fe12y6 0 0.02455(15)
Fe12z6 0 0.02839(13)
Ti13x1 0 -0.0063(3)
Ti13y1 0 0.1267(3)
Ti13z1 0 -0.0775(3)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.00161(18)
Ti13y6 0 0.02455(15)
Ti13z6 0 0.02839(13)
Fe13x1 0 -0.0063(3)
Fe13y1 0 0.1267(3)
Fe13z1 0 -0.0775(3)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.00161(18)
Fe13y6 0 0.02455(15)
Fe13z6 0 0.02839(13)
Ti21x1 0 0.0017(3)
Ti21y1 0 0.1440(3)
Ti21z1 0 -0.0853(3)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.00235(18)
Ti21y6 0 0.02337(15)
Ti21z6 0 0.02903(13)
Fe21x1 0 0.0017(3)
Fe21y1 0 0.1440(3)
Fe21z1 0 -0.0853(3)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.00235(18)
Fe21y6 0 0.02337(15)
Fe21z6 0 0.02903(13)
Ti22x1 0 0.0017(3)
Ti22y1 0 0.1440(3)
Ti22z1 0 -0.0853(3)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.00235(18)
Ti22y6 0 0.02337(15)
Ti22z6 0 0.02903(13)
Fe22x1 0 0.0017(3)
Fe22y1 0 0.1440(3)
Fe22z1 0 -0.0853(3)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.00235(18)
Fe22y6 0 0.02337(15)
Fe22z6 0 0.02903(13)
Ti23x1 0 0.0017(3)
Ti23y1 0 0.1440(3)
Ti23z1 0 -0.0853(3)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.00235(18)
Ti23y6 0 0.02337(15)
Ti23z6 0 0.02903(13)
Fe23x1 0 0.0017(3)
Fe23y1 0 0.1440(3)
Fe23z1 0 -0.0853(3)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.00235(18)
Fe23y6 0 0.02337(15)
Fe23z6 0 0.02903(13)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 -0.00049(4)
La1 y 1 1 0.03201(3)
La1 z 1 1 0.00230(2)
La1 x 1 2 0.00017(2)
La1 y 1 2 0.00131(3)
La1 z 1 2 -0.00087(3)
O1 x 2 1 0.0003(3)
O1 y 2 1 0.0109(3)
O1 z 2 1 -0.0134(3)
O1 x 2 2 -0.0005(3)
O1 y 2 2 0.0138(3)
O1 z 2 2 0.0005(3)
O1 x 2 3 -0.0010(3)
O1 y 2 3 0.0020(4)
O1 z 2 3 0.0074(3)
O1 x 2 4 0.0003(3)
O1 y 2 4 -0.0141(4)
O1 z 2 4 0.0020(4)
O2 x 3 1 -0.0006(2)
O2 y 3 1 0.0341(3)
O2 z 3 1 0.0036(3)
O2 x 3 2 -0.0096(2)
O2 y 3 2 -0.0058(3)
O2 z 3 2 0.0149(3)
O2 x 3 3 0.0116(3)
O2 y 3 3 -0.0058(4)
O2 z 3 3 -0.0082(3)
O2 x 3 4 0.0052(2)
O2 y 3 4 0.0085(4)
O2 z 3 4 -0.0023(3)
O2 x 3 5 -0.0117(3)
O2 y 3 5 0.0056(5)
O2 z 3 5 0.0044(4)
O2 x 3 6 0
O2 y 3 6 0
O2 z 3 6 0
O3 x 4 1 -0.0001(2)
O3 y 4 1 0.0347(3)
O3 z 4 1 0.0011(3)
O3 x 4 2 0.0055(2)
O3 y 4 2 0.0015(3)
O3 z 4 2 0.0173(3)
O3 x 4 3 -0.0119(3)
O3 y 4 3 -0.0047(4)
O3 z 4 3 -0.0062(3)
O3 x 4 4 -0.0022(3)
O3 y 4 4 0.0058(4)
O3 z 4 4 -0.0015(3)
O3 x 4 5 0.0126(3)
O3 y 4 5 0.0046(5)
O3 z 4 5 0.0025(4)
O3 x 4 6 0
O3 y 4 6 0
O3 z 4 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00010(4)
La1 U22 1 1 0.00081(5)
La1 U33 1 1 0.00051(5)
La1 U12 1 1 -0.00038(5)
La1 U13 1 1 0.00009(4)
La1 U23 1 1 -0.00019(4)
La1 U11 1 2 0.00065(5)
La1 U22 1 2 -0.00044(6)
La1 U33 1 2 -0.00004(5)
La1 U12 1 2 -0.00040(8)
La1 U13 1 2 0.00013(9)
La1 U23 1 2 0.00041(5)

n5_200K

Chemical data

Structural Formula Sum: Fe0.615 La3.333 O11.333 Ti2.718 [ Help ]

Formula weight: 808.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+1/2,x2,x3,x4+1/2
6 -x1+3/4,-x2,x3+1/2,-x4+3/4
7 -x1+1/2,-x2,-x3,-x4
8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
9 x1+3/4,x2+1/2,x3,x4+1/4
10 -x1,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+3/4,-x2+1/2,-x3,-x4+3/4
12 x1+3/4,x2,-x3+1/2,x4+1/4
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8295(16) Å [ Help ]

b: 5.2213(14) Å [ Help ]

c: 5.5418(12) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 89.994(17) ° [ Help ]

Volume: 226.55(9) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.083333 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 200 K [ Help ]

μ: 18.606 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 6471 [ Help ]

Nb. of observed reflections: 6204 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0288 [ Help ]

wR(obs): 0.0417 [ Help ]

R(all): 0.0307 [ Help ]

wR(all): 0.0420 [ Help ]

S(all): 2.59 [ Help ]

S(obs): 2.63 [ Help ]

Nb. of reflections: 6471 [ Help ]

Nb. of parameters: 147 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0135 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 4.15 e_Å-3 [ Help ]

Δρ(min): -3.30 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1410(60) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.000364(18) -0.01673(3) 0.00277(2) Uani 0.00289(4) 16 0.125 d ? ? ?
La2 La -0.00119(4) 0.29468(4) -0.08986(4) Uani 0.00324(5) 16 0.0417 d ? ? ?
La3 La -0.00307(4) -0.22746(5) 0.04688(5) Uani 0.00691(6) 16 0.0417 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00171(10) 8 0.0217(8) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00171(10) 8 0.0200(8) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00171(10) 16 0.0359(7) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00171(10) 16 0.0057(7) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00171(10) 16 0.0416(6) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00171(10) 16 0.0001(6) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00149(10) 8 0.0217(8) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00149(10) 8 0.0200(8) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00149(10) 16 0.0371(6) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00149(10) 16 0.0045(6) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00149(10) 16 0.0399(6) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00149(10) 16 0.0017(6) d ? ? ?
O1 O -0.0001(2) 0.0036(3) 0.5544(3) Uani 0.0045(3) 16 0.2083 d ? ? ?
O2 O 0.22648(20) 0.2148(3) 0.2074(2) Uani 0.0045(3) 16 0.25 d ? ? ?
O3 O 0.77499(19) 0.2056(3) 0.2024(2) Uani 0.0046(3) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00199(7) 0.00384(7) 0.00283(7) 0.00030(8) -0.00013(6) -0.00126(3)
La2 La 0.00141(8) 0.00564(10) 0.00266(8) -0.00075(10) 0.00081(10) -0.00198(7)
La3 La 0.00113(8) 0.01322(12) 0.00638(9) 0.00096(11) -0.00008(12) -0.00508(8)
Ti11 Ti 0.00205(17) 0.0016(2) 0.00144(17) 0.0000(3) -0.00072(19) -0.00007(12)
Fe11 Fe 0.00205(17) 0.0016(2) 0.00144(17) 0.0000(3) -0.00072(19) -0.00007(12)
Ti12 Ti 0.00205(17) 0.0016(2) 0.00144(17) 0.0000(3) -0.00072(19) -0.00007(12)
Fe12 Fe 0.00205(17) 0.0016(2) 0.00144(17) 0.0000(3) -0.00072(19) -0.00007(12)
Ti13 Ti 0.00205(17) 0.0016(2) 0.00144(17) 0.0000(3) -0.00072(19) -0.00007(12)
Fe13 Fe 0.00205(17) 0.0016(2) 0.00144(17) 0.0000(3) -0.00072(19) -0.00007(12)
Ti21 Ti 0.00205(17) 0.00145(19) 0.00098(17) -0.0002(3) -0.00042(19) 0.00023(12)
Fe21 Fe 0.00205(17) 0.00145(19) 0.00098(17) -0.0002(3) -0.00042(19) 0.00023(12)
Ti22 Ti 0.00205(17) 0.00145(19) 0.00098(17) -0.0002(3) -0.00042(19) 0.00023(12)
Fe22 Fe 0.00205(17) 0.00145(19) 0.00098(17) -0.0002(3) -0.00042(19) 0.00023(12)
Ti23 Ti 0.00205(17) 0.00145(19) 0.00098(17) -0.0002(3) -0.00042(19) 0.00023(12)
Fe23 Fe 0.00205(17) 0.00145(19) 0.00098(17) -0.0002(3) -0.00042(19) 0.00023(12)
O1 O 0.0027(5) 0.0045(6) 0.0062(5) -0.0005(6) 0.0003(4) -0.0008(4)
O2 O 0.0050(6) 0.0045(6) 0.0041(5) 0.0002(4) 0.0000(4) 0.0007(4)
O3 O 0.0060(6) 0.0043(6) 0.0034(5) 0.0002(4) 0.0006(4) 0.0021(4)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.125000 0.950000
2 0.000000 0.208333 0.950000
3 0.000000 0.250000 0.950000
4 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.125
La2 0.107847(4) 0.0417
La3 -0.102247(4) 0.0417
Ti11 0 0.0417
Fe11 0 0.0417
Ti12 0.0417 0.0417
Fe12 0.0417 0.0417
Ti13 0.0833 0.0417
Fe13 0.0833 0.0417
Ti21 0 0.0417
Fe21 0 0.0417
Ti22 0.0417 0.0417
Fe22 0.0417 0.0417
Ti23 0.0833 0.0417
Fe23 0.0833 0.0417
O1 0 0.2083
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0056(3)
Ti11y1 0 0.1276(3)
Ti11z1 0 -0.0781(3)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.00243(18)
Ti11y6 0 0.02424(15)
Ti11z6 0 0.02846(13)
Fe11x1 0 -0.0056(3)
Fe11y1 0 0.1276(3)
Fe11z1 0 -0.0781(3)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.00243(18)
Fe11y6 0 0.02424(15)
Fe11z6 0 0.02846(13)
Ti12x1 0 -0.0056(3)
Ti12y1 0 0.1276(3)
Ti12z1 0 -0.0781(3)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.00243(18)
Ti12y6 0 0.02424(15)
Ti12z6 0 0.02846(13)
Fe12x1 0 -0.0056(3)
Fe12y1 0 0.1276(3)
Fe12z1 0 -0.0781(3)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.00243(18)
Fe12y6 0 0.02424(15)
Fe12z6 0 0.02846(13)
Ti13x1 0 -0.0056(3)
Ti13y1 0 0.1276(3)
Ti13z1 0 -0.0781(3)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.00243(18)
Ti13y6 0 0.02424(15)
Ti13z6 0 0.02846(13)
Fe13x1 0 -0.0056(3)
Fe13y1 0 0.1276(3)
Fe13z1 0 -0.0781(3)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.00243(18)
Fe13y6 0 0.02424(15)
Fe13z6 0 0.02846(13)
Ti21x1 0 0.0020(3)
Ti21y1 0 0.1441(3)
Ti21z1 0 -0.0855(2)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.00151(18)
Ti21y6 0 0.02327(15)
Ti21z6 0 0.02908(12)
Fe21x1 0 0.0020(3)
Fe21y1 0 0.1441(3)
Fe21z1 0 -0.0855(2)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.00151(18)
Fe21y6 0 0.02327(15)
Fe21z6 0 0.02908(12)
Ti22x1 0 0.0020(3)
Ti22y1 0 0.1441(3)
Ti22z1 0 -0.0855(2)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.00151(18)
Ti22y6 0 0.02327(15)
Ti22z6 0 0.02908(12)
Fe22x1 0 0.0020(3)
Fe22y1 0 0.1441(3)
Fe22z1 0 -0.0855(2)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.00151(18)
Fe22y6 0 0.02327(15)
Fe22z6 0 0.02908(12)
Ti23x1 0 0.0020(3)
Ti23y1 0 0.1441(3)
Ti23z1 0 -0.0855(2)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.00151(18)
Ti23y6 0 0.02327(15)
Ti23z6 0 0.02908(12)
Fe23x1 0 0.0020(3)
Fe23y1 0 0.1441(3)
Fe23z1 0 -0.0855(2)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.00151(18)
Fe23y6 0 0.02327(15)
Fe23z6 0 0.02908(12)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 -0.00007(5)
La1 y 1 1 0.03225(3)
La1 z 1 1 0.00227(2)
La1 x 1 2 0.00013(2)
La1 y 1 2 0.00127(3)
La1 z 1 2 -0.00092(3)
O1 x 2 1 0.0004(3)
O1 y 2 1 0.0112(3)
O1 z 2 1 -0.0136(3)
O1 x 2 2 -0.0005(3)
O1 y 2 2 0.0135(3)
O1 z 2 2 0.0009(3)
O1 x 2 3 -0.0008(3)
O1 y 2 3 0.0017(4)
O1 z 2 3 0.0073(3)
O1 x 2 4 0.0005(3)
O1 y 2 4 -0.0143(4)
O1 z 2 4 0.0023(4)
O2 x 3 1 -0.0006(2)
O2 y 3 1 0.0341(3)
O2 z 3 1 0.0038(3)
O2 x 3 2 -0.0095(2)
O2 y 3 2 -0.0058(3)
O2 z 3 2 0.0150(3)
O2 x 3 3 0.0113(3)
O2 y 3 3 -0.0060(4)
O2 z 3 3 -0.0085(3)
O2 x 3 4 0.0052(2)
O2 y 3 4 0.0083(3)
O2 z 3 4 -0.0021(3)
O2 x 3 5 -0.0117(3)
O2 y 3 5 0.0053(5)
O2 z 3 5 0.0046(4)
O2 x 3 6 0
O2 y 3 6 0
O2 z 3 6 0
O3 x 4 1 0.0000(2)
O3 y 4 1 0.0350(3)
O3 z 4 1 0.0012(3)
O3 x 4 2 0.0056(2)
O3 y 4 2 0.0011(3)
O3 z 4 2 0.0175(3)
O3 x 4 3 -0.0119(3)
O3 y 4 3 -0.0052(4)
O3 z 4 3 -0.0062(3)
O3 x 4 4 -0.0025(2)
O3 y 4 4 0.0060(3)
O3 z 4 4 -0.0016(3)
O3 x 4 5 0.0126(3)
O3 y 4 5 0.0050(5)
O3 z 4 5 0.0024(4)
O3 x 4 6 0
O3 y 4 6 0
O3 z 4 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00019(4)
La1 U22 1 1 0.00094(5)
La1 U33 1 1 0.00052(5)
La1 U12 1 1 -0.00005(5)
La1 U13 1 1 0.00002(4)
La1 U23 1 1 -0.00025(4)
La1 U11 1 2 0.00078(5)
La1 U22 1 2 -0.00048(6)
La1 U33 1 2 -0.00007(5)
La1 U12 1 2 -0.00017(9)
La1 U13 1 2 0.00030(9)
La1 U23 1 2 0.00046(4)

n5_250K

Chemical data

Structural Formula Sum: Fe0.615 La3.333 O11.333 Ti2.718 [ Help ]

Formula weight: 808.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+1/2,x2,x3,x4+1/2
6 -x1+3/4,-x2,x3+1/2,-x4+3/4
7 -x1+1/2,-x2,-x3,-x4
8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
9 x1+3/4,x2+1/2,x3,x4+1/4
10 -x1,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+3/4,-x2+1/2,-x3,-x4+3/4
12 x1+3/4,x2,-x3+1/2,x4+1/4
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8339(17) Å [ Help ]

b: 5.2222(15) Å [ Help ]

c: 5.5444(13) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.007(17) ° [ Help ]

Volume: 226.82(10) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.083333 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 250 K [ Help ]

μ: 18.62 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 6510 [ Help ]

Nb. of observed reflections: 6146 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0332 [ Help ]

wR(obs): 0.0479 [ Help ]

R(all): 0.0357 [ Help ]

wR(all): 0.0481 [ Help ]

S(all): 2.72 [ Help ]

S(obs): 2.79 [ Help ]

Nb. of reflections: 6510 [ Help ]

Nb. of parameters: 146 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0061 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 4.63 e_Å-3 [ Help ]

Δρ(min): -3.21 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1370(60) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00034(2) -0.01624(4) 0.00265(3) Uani 0.00405(5) 16 0.125 d ? ? ?
La2 La -0.00100(5) 0.29393(5) -0.08955(5) Uani 0.00451(6) 16 0.0417 d ? ? ?
La3 La -0.00314(5) -0.22850(6) 0.04799(5) Uani 0.00871(7) 16 0.0417 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00262(12) 8 0.0223(9) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00262(12) 8 0.0194(9) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00262(12) 16 0.0342(7) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00262(12) 16 0.0074(7) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00262(12) 16 0.0417 d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00239(12) 8 0.0222(9) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00239(12) 8 0.0194(9) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00239(12) 16 0.0356(7) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00239(12) 16 0.0061(7) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00239(12) 16 0.0402(6) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00239(12) 16 0.0015(6) d ? ? ?
O1 O -0.0003(2) 0.0036(3) 0.5539(3) Uani 0.0059(4) 16 0.2083 d ? ? ?
O2 O 0.2267(2) 0.2147(3) 0.2073(3) Uani 0.0057(4) 16 0.25 d ? ? ?
O3 O 0.7743(2) 0.2060(3) 0.2025(3) Uani 0.0057(4) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00275(8) 0.00543(9) 0.00398(8) 0.00007(10) -0.00027(8) -0.00140(4)
La2 La 0.00208(9) 0.00777(12) 0.00369(9) -0.00109(12) 0.00083(12) -0.00232(8)
La3 La 0.00162(10) 0.01636(15) 0.00816(11) 0.00120(14) -0.00048(14) -0.00588(10)
Ti11 Ti 0.0029(2) 0.0029(2) 0.00200(19) -0.0012(4) -0.0002(2) -0.00018(14)
Fe11 Fe 0.0029(2) 0.0029(2) 0.00200(19) -0.0012(4) -0.0002(2) -0.00018(14)
Ti12 Ti 0.0029(2) 0.0029(2) 0.00200(19) -0.0012(4) -0.0002(2) -0.00018(14)
Fe12 Fe 0.0029(2) 0.0029(2) 0.00200(19) -0.0012(4) -0.0002(2) -0.00018(14)
Ti13 Ti 0.0029(2) 0.0029(2) 0.00200(19) -0.0012(4) -0.0002(2) -0.00018(14)
Ti21 Ti 0.0028(2) 0.0026(2) 0.00181(19) -0.0012(3) 0.0001(2) 0.00015(14)
Fe21 Fe 0.0028(2) 0.0026(2) 0.00181(19) -0.0012(3) 0.0001(2) 0.00015(14)
Ti22 Ti 0.0028(2) 0.0026(2) 0.00181(19) -0.0012(3) 0.0001(2) 0.00015(14)
Fe22 Fe 0.0028(2) 0.0026(2) 0.00181(19) -0.0012(3) 0.0001(2) 0.00015(14)
Ti23 Ti 0.0028(2) 0.0026(2) 0.00181(19) -0.0012(3) 0.0001(2) 0.00015(14)
Fe23 Fe 0.0028(2) 0.0026(2) 0.00181(19) -0.0012(3) 0.0001(2) 0.00015(14)
O1 O 0.0034(6) 0.0066(7) 0.0077(7) -0.0010(7) 0.0002(5) -0.0005(5)
O2 O 0.0055(7) 0.0062(7) 0.0053(6) 0.0003(5) 0.0000(5) 0.0007(5)
O3 O 0.0072(7) 0.0060(7) 0.0038(6) 0.0002(5) 0.0005(5) 0.0027(5)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.125000 0.950000
2 0.000000 0.208333 0.950000
3 0.000000 0.250000 0.950000
4 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.125
La2 0.107785(4) 0.0417
La3 -0.102334(5) 0.0417
Ti11 0 0.0417
Fe11 0 0.0417
Ti12 0.0417 0.0417
Fe12 0.0417 0.0417
Ti13 0.0833 0.0417
Ti21 0 0.0417
Fe21 0 0.0417
Ti22 0.0417 0.0417
Fe22 0.0417 0.0417
Ti23 0.0833 0.0417
Fe23 0.0833 0.0417
O1 0 0.2083
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0059(4)
Ti11y1 0 0.1279(3)
Ti11z1 0 -0.0792(3)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0013(2)
Ti11y6 0 0.02413(17)
Ti11z6 0 0.02867(15)
Fe11x1 0 -0.0059(4)
Fe11y1 0 0.1279(3)
Fe11z1 0 -0.0792(3)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0013(2)
Fe11y6 0 0.02413(17)
Fe11z6 0 0.02867(15)
Ti12x1 0 -0.0059(4)
Ti12y1 0 0.1279(3)
Ti12z1 0 -0.0792(3)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0013(2)
Ti12y6 0 0.02413(17)
Ti12z6 0 0.02867(15)
Fe12x1 0 -0.0059(4)
Fe12y1 0 0.1279(3)
Fe12z1 0 -0.0792(3)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0013(2)
Fe12y6 0 0.02413(17)
Fe12z6 0 0.02867(15)
Ti13x1 0 -0.0059(4)
Ti13y1 0 0.1279(3)
Ti13z1 0 -0.0792(3)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0013(2)
Ti13y6 0 0.02413(17)
Ti13z6 0 0.02867(15)
Ti21x1 0 0.0012(4)
Ti21y1 0 0.1440(3)
Ti21z1 0 -0.0865(3)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0025(2)
Ti21y6 0 0.02303(17)
Ti21z6 0 0.02934(15)
Fe21x1 0 0.0012(4)
Fe21y1 0 0.1440(3)
Fe21z1 0 -0.0865(3)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0025(2)
Fe21y6 0 0.02303(17)
Fe21z6 0 0.02934(15)
Ti22x1 0 0.0012(4)
Ti22y1 0 0.1440(3)
Ti22z1 0 -0.0865(3)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0025(2)
Ti22y6 0 0.02303(17)
Ti22z6 0 0.02934(15)
Fe22x1 0 0.0012(4)
Fe22y1 0 0.1440(3)
Fe22z1 0 -0.0865(3)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0025(2)
Fe22y6 0 0.02303(17)
Fe22z6 0 0.02934(15)
Ti23x1 0 0.0012(4)
Ti23y1 0 0.1440(3)
Ti23z1 0 -0.0865(3)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0025(2)
Ti23y6 0 0.02303(17)
Ti23z6 0 0.02934(15)
Fe23x1 0 0.0012(4)
Fe23y1 0 0.1440(3)
Fe23z1 0 -0.0865(3)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0025(2)
Fe23y6 0 0.02303(17)
Fe23z6 0 0.02934(15)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 -0.00030(6)
La1 y 1 1 0.03244(3)
La1 z 1 1 0.00219(3)
La1 x 1 2 0.00018(3)
La1 y 1 2 0.00121(4)
La1 z 1 2 -0.00098(4)
O1 x 2 1 0.0003(3)
O1 y 2 1 0.0109(4)
O1 z 2 1 -0.0136(3)
O1 x 2 2 -0.0005(3)
O1 y 2 2 0.0137(4)
O1 z 2 2 0.0017(4)
O1 x 2 3 -0.0007(4)
O1 y 2 3 0.0021(4)
O1 z 2 3 0.0075(4)
O1 x 2 4 0.0007(4)
O1 y 2 4 -0.0144(5)
O1 z 2 4 0.0016(5)
O2 x 3 1 -0.0004(2)
O2 y 3 1 0.0341(3)
O2 z 3 1 0.0036(3)
O2 x 3 2 -0.0094(3)
O2 y 3 2 -0.0059(3)
O2 z 3 2 0.0151(3)
O2 x 3 3 0.0111(3)
O2 y 3 3 -0.0058(4)
O2 z 3 3 -0.0079(4)
O2 x 3 4 0.0051(3)
O2 y 3 4 0.0085(4)
O2 z 3 4 -0.0021(4)
O2 x 3 5 -0.0117(4)
O2 y 3 5 0.0059(5)
O2 z 3 5 0.0039(5)
O2 x 3 6 0
O2 y 3 6 0
O2 z 3 6 0
O3 x 4 1 -0.0001(3)
O3 y 4 1 0.0353(3)
O3 z 4 1 0.0014(3)
O3 x 4 2 0.0059(3)
O3 y 4 2 0.0009(3)
O3 z 4 2 0.0178(3)
O3 x 4 3 -0.0118(3)
O3 y 4 3 -0.0054(4)
O3 z 4 3 -0.0062(4)
O3 x 4 4 -0.0026(3)
O3 y 4 4 0.0060(4)
O3 z 4 4 -0.0018(4)
O3 x 4 5 0.0125(4)
O3 y 4 5 0.0056(5)
O3 z 4 5 0.0024(5)
O3 x 4 6 0
O3 y 4 6 0
O3 z 4 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00023(5)
La1 U22 1 1 0.00095(6)
La1 U33 1 1 0.00061(6)
La1 U12 1 1 -0.00018(6)
La1 U13 1 1 0.00009(5)
La1 U23 1 1 -0.00031(5)
La1 U11 1 2 0.00085(6)
La1 U22 1 2 -0.00042(7)
La1 U33 1 2 -0.00025(6)
La1 U12 1 2 -0.00063(11)
La1 U13 1 2 0.00006(11)
La1 U23 1 2 0.00048(5)

n5_295K

Chemical data

Structural Formula Sum: Fe0.615 La3.333 O11.333 Ti2.718 [ Help ]

Formula weight: 808.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+1/2,x2,x3,x4+1/2
6 -x1+3/4,-x2,x3+1/2,-x4+3/4
7 -x1+1/2,-x2,-x3,-x4
8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
9 x1+3/4,x2+1/2,x3,x4+1/4
10 -x1,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+3/4,-x2+1/2,-x3,-x4+3/4
12 x1+3/4,x2,-x3+1/2,x4+1/4
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8370(16) Å [ Help ]

b: 5.2237(13) Å [ Help ]

c: 5.5459(12) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.001(17) ° [ Help ]

Volume: 227.04(9) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.083333 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 18.602 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 5368 [ Help ]

Nb. of observed reflections: 5074 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0299 [ Help ]

wR(obs): 0.0448 [ Help ]

R(all): 0.0329 [ Help ]

wR(all): 0.0452 [ Help ]

S(all): 2.77 [ Help ]

S(obs): 2.84 [ Help ]

Nb. of reflections: 5368 [ Help ]

Nb. of parameters: 147 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0025 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 3.58 e_Å-3 [ Help ]

Δρ(min): -2.79 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1710(70) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00038(2) -0.01595(4) 0.00261(3) Uani 0.00412(6) 16 0.125 d ? ? ?
La2 La -0.00100(6) 0.29325(5) -0.08934(5) Uani 0.00459(6) 16 0.0417 d ? ? ?
La3 La -0.00312(6) -0.22936(7) 0.04879(5) Uani 0.00939(7) 16 0.0417 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00251(14) 8 0.02(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00251(14) 8 0.02(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00251(14) 16 0.035(18) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00251(14) 16 0.007(18) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00251(14) 16 0.041(16) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00251(14) 16 0.000(16) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00228(13) 8 0.02(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00228(13) 8 0.02(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00228(13) 16 0.036(18) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00228(13) 16 0.006(18) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00228(13) 16 0.040(16) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00228(13) 16 0.002(16) d ? ? ?
O1 O -0.0001(2) 0.0035(3) 0.5528(4) Uani 0.0064(4) 16 0.2083 d ? ? ?
O2 O 0.2268(2) 0.2149(3) 0.2078(3) Uani 0.0051(4) 16 0.25 d ? ? ?
O3 O 0.7737(3) 0.2062(3) 0.2027(3) Uani 0.0061(4) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00285(10) 0.00511(10) 0.00440(10) 0.00036(11) -0.00001(9) -0.00159(4)
La2 La 0.00196(10) 0.00813(13) 0.00370(10) -0.00113(13) 0.00046(13) -0.00247(8)
La3 La 0.00150(11) 0.01790(16) 0.00877(11) 0.00115(15) -0.00065(15) -0.00642(11)
Ti11 Ti 0.0031(2) 0.0023(3) 0.0022(2) -0.0005(4) -0.0001(3) -0.00037(15)
Fe11 Fe 0.0031(2) 0.0023(3) 0.0022(2) -0.0005(4) -0.0001(3) -0.00037(15)
Ti12 Ti 0.0031(2) 0.0023(3) 0.0022(2) -0.0005(4) -0.0001(3) -0.00037(15)
Fe12 Fe 0.0031(2) 0.0023(3) 0.0022(2) -0.0005(4) -0.0001(3) -0.00037(15)
Ti13 Ti 0.0031(2) 0.0023(3) 0.0022(2) -0.0005(4) -0.0001(3) -0.00037(15)
Fe13 Fe 0.0031(2) 0.0023(3) 0.0022(2) -0.0005(4) -0.0001(3) -0.00037(15)
Ti21 Ti 0.0028(2) 0.0023(3) 0.0017(2) -0.0001(4) 0.0004(3) 0.00008(15)
Fe21 Fe 0.0028(2) 0.0023(3) 0.0017(2) -0.0001(4) 0.0004(3) 0.00008(15)
Ti22 Ti 0.0028(2) 0.0023(3) 0.0017(2) -0.0001(4) 0.0004(3) 0.00008(15)
Fe22 Fe 0.0028(2) 0.0023(3) 0.0017(2) -0.0001(4) 0.0004(3) 0.00008(15)
Ti23 Ti 0.0028(2) 0.0023(3) 0.0017(2) -0.0001(4) 0.0004(3) 0.00008(15)
Fe23 Fe 0.0028(2) 0.0023(3) 0.0017(2) -0.0001(4) 0.0004(3) 0.00008(15)
O1 O 0.0035(7) 0.0071(8) 0.0086(7) -0.0006(7) 0.0001(5) -0.0011(6)
O2 O 0.0052(8) 0.0049(7) 0.0054(6) 0.0004(6) -0.0003(5) 0.0008(5)
O3 O 0.0086(8) 0.0054(7) 0.0043(6) -0.0001(6) 0.0005(5) 0.0034(5)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.125000 0.950000
2 0.000000 0.208333 0.950000
3 0.000000 0.250000 0.950000
4 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.125
La2 0.107728(4) 0.0417
La3 -0.102405(5) 0.0417
Ti11 0 0.0417
Fe11 0 0.0417
Ti12 0.0417 0.0417
Fe12 0.0417 0.0417
Ti13 0.0833 0.0417
Fe13 0.0833 0.0417
Ti21 0 0.0417
Fe21 0 0.0417
Ti22 0.0417 0.0417
Fe22 0.0417 0.0417
Ti23 0.0833 0.0417
Fe23 0.0833 0.0417
O1 0 0.2083
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0054(4)
Ti11y1 0 0.1277(3)
Ti11z1 0 -0.0796(3)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0007(2)
Ti11y6 0 0.02420(17)
Ti11z6 0 0.02892(15)
Fe11x1 0 -0.0054(4)
Fe11y1 0 0.1277(3)
Fe11z1 0 -0.0796(3)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0007(2)
Fe11y6 0 0.02420(17)
Fe11z6 0 0.02892(15)
Ti12x1 0 -0.0054(4)
Ti12y1 0 0.1277(3)
Ti12z1 0 -0.0796(3)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0007(2)
Ti12y6 0 0.02420(17)
Ti12z6 0 0.02892(15)
Fe12x1 0 -0.0054(4)
Fe12y1 0 0.1277(3)
Fe12z1 0 -0.0796(3)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0007(2)
Fe12y6 0 0.02420(17)
Fe12z6 0 0.02892(15)
Ti13x1 0 -0.0054(4)
Ti13y1 0 0.1277(3)
Ti13z1 0 -0.0796(3)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0007(2)
Ti13y6 0 0.02420(17)
Ti13z6 0 0.02892(15)
Fe13x1 0 -0.0054(4)
Fe13y1 0 0.1277(3)
Fe13z1 0 -0.0796(3)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0007(2)
Fe13y6 0 0.02420(17)
Fe13z6 0 0.02892(15)
Ti21x1 0 0.0017(4)
Ti21y1 0 0.1438(3)
Ti21z1 0 -0.0870(3)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0030(2)
Ti21y6 0 0.02309(18)
Ti21z6 0 0.02957(15)
Fe21x1 0 0.0017(4)
Fe21y1 0 0.1438(3)
Fe21z1 0 -0.0870(3)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0030(2)
Fe21y6 0 0.02309(18)
Fe21z6 0 0.02957(15)
Ti22x1 0 0.0017(4)
Ti22y1 0 0.1438(3)
Ti22z1 0 -0.0870(3)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0030(2)
Ti22y6 0 0.02309(18)
Ti22z6 0 0.02957(15)
Fe22x1 0 0.0017(4)
Fe22y1 0 0.1438(3)
Fe22z1 0 -0.0870(3)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0030(2)
Fe22y6 0 0.02309(18)
Fe22z6 0 0.02957(15)
Ti23x1 0 0.0017(4)
Ti23y1 0 0.1438(3)
Ti23z1 0 -0.0870(3)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0030(2)
Ti23y6 0 0.02309(18)
Ti23z6 0 0.02957(15)
Fe23x1 0 0.0017(4)
Fe23y1 0 0.1438(3)
Fe23z1 0 -0.0870(3)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0030(2)
Fe23y6 0 0.02309(18)
Fe23z6 0 0.02957(15)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 -0.00037(6)
La1 y 1 1 0.03266(3)
La1 z 1 1 0.00213(3)
La1 x 1 2 0.00023(3)
La1 y 1 2 0.00120(4)
La1 z 1 2 -0.00103(4)
O1 x 2 1 0.0002(3)
O1 y 2 1 0.0110(4)
O1 z 2 1 -0.0137(3)
O1 x 2 2 -0.0003(3)
O1 y 2 2 0.0143(4)
O1 z 2 2 0.0020(4)
O1 x 2 3 -0.0007(4)
O1 y 2 3 0.0032(4)
O1 z 2 3 0.0077(4)
O1 x 2 4 0.0003(4)
O1 y 2 4 -0.0152(5)
O1 z 2 4 0.0011(5)
O2 x 3 1 -0.0003(2)
O2 y 3 1 0.0340(3)
O2 z 3 1 0.0034(3)
O2 x 3 2 -0.0091(3)
O2 y 3 2 -0.0058(3)
O2 z 3 2 0.0150(3)
O2 x 3 3 0.0113(3)
O2 y 3 3 -0.0056(4)
O2 z 3 3 -0.0077(4)
O2 x 3 4 0.0051(3)
O2 y 3 4 0.0086(4)
O2 z 3 4 -0.0019(3)
O2 x 3 5 -0.0117(4)
O2 y 3 5 0.0046(5)
O2 z 3 5 0.0034(5)
O2 x 3 6 0
O2 y 3 6 0
O2 z 3 6 0
O3 x 4 1 -0.0002(3)
O3 y 4 1 0.0350(3)
O3 z 4 1 0.0013(3)
O3 x 4 2 0.0058(3)
O3 y 4 2 0.0012(3)
O3 z 4 2 0.0176(3)
O3 x 4 3 -0.0115(3)
O3 y 4 3 -0.0054(4)
O3 z 4 3 -0.0064(4)
O3 x 4 4 -0.0026(3)
O3 y 4 4 0.0059(4)
O3 z 4 4 -0.0017(3)
O3 x 4 5 0.0122(4)
O3 y 4 5 0.0047(5)
O3 z 4 5 0.0025(5)
O3 x 4 6 0
O3 y 4 6 0
O3 z 4 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00017(5)
La1 U22 1 1 0.00117(7)
La1 U33 1 1 0.00071(6)
La1 U12 1 1 -0.00020(7)
La1 U13 1 1 0.00004(5)
La1 U23 1 1 -0.00039(5)
La1 U11 1 2 0.00106(7)
La1 U22 1 2 -0.00060(7)
La1 U33 1 2 -0.00033(7)
La1 U12 1 2 -0.00110(11)
La1 U13 1 2 0.00039(12)
La1 U23 1 2 0.00041(5)

n5_320K

Chemical data

Structural Formula Sum: Fe0.615 La3.333 O11.333 Ti2.718 [ Help ]

Formula weight: 808.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+1/2,x2,x3,x4+1/2
6 -x1+3/4,-x2,x3+1/2,-x4+3/4
7 -x1+1/2,-x2,-x3,-x4
8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
9 x1+3/4,x2+1/2,x3,x4+1/4
10 -x1,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+3/4,-x2+1/2,-x3,-x4+3/4
12 x1+3/4,x2,-x3+1/2,x4+1/4
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8394(15) Å [ Help ]

b: 5.2244(13) Å [ Help ]

c: 5.54680(11) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 89.997(16) ° [ Help ]

Volume: 227.18(8) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.083333 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 320 K [ Help ]

μ: 18.591 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 6525 [ Help ]

Nb. of observed reflections: 6149 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0339 [ Help ]

wR(obs): 0.0498 [ Help ]

R(all): 0.0370 [ Help ]

wR(all): 0.0500 [ Help ]

S(all): 2.84 [ Help ]

S(obs): 2.91 [ Help ]

Nb. of reflections: 6525 [ Help ]

Nb. of parameters: 147 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0182 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 5.32 e_Å-3 [ Help ]

Δρ(min): -4.41 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1390(60) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00037(2) -0.01574(4) 0.00257(3) Uani 0.00530(5) 16 0.125 d ? ? ?
La2 La -0.00112(6) 0.29308(5) -0.08915(5) Uani 0.00583(6) 16 0.0417 d ? ? ?
La3 La -0.00288(6) -0.22976(7) 0.04918(6) Uani 0.01076(7) 16 0.0417 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00346(12) 8 0.02(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00346(12) 8 0.02(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00346(12) 16 0.034(18) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00346(12) 16 0.008(18) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00346(12) 16 0.041(16) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00346(12) 16 0.000(16) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00340(12) 8 0.02(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00340(12) 8 0.02(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00340(12) 16 0.034(18) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00340(12) 16 0.008(18) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00340(12) 16 0.039(16) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00340(12) 16 0.002(16) d ? ? ?
O1 O -0.0001(2) 0.0031(3) 0.5529(3) Uani 0.0074(4) 16 0.2083 d ? ? ?
O2 O 0.2271(2) 0.2149(3) 0.2076(3) Uani 0.0069(4) 16 0.25 d ? ? ?
O3 O 0.7741(2) 0.2062(3) 0.2027(3) Uani 0.0067(4) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00383(8) 0.00669(9) 0.00538(9) 0.00022(10) -0.00023(8) -0.00169(4)
La2 La 0.00293(9) 0.00978(13) 0.00478(10) -0.00087(12) 0.00046(13) -0.00254(8)
La3 La 0.00256(10) 0.01949(15) 0.01022(11) 0.00090(15) -0.00035(15) -0.00665(11)
Ti11 Ti 0.0039(2) 0.0037(2) 0.0028(2) -0.0003(4) -0.0008(2) -0.00040(14)
Fe11 Fe 0.0039(2) 0.0037(2) 0.0028(2) -0.0003(4) -0.0008(2) -0.00040(14)
Ti12 Ti 0.0039(2) 0.0037(2) 0.0028(2) -0.0003(4) -0.0008(2) -0.00040(14)
Fe12 Fe 0.0039(2) 0.0037(2) 0.0028(2) -0.0003(4) -0.0008(2) -0.00040(14)
Ti13 Ti 0.0039(2) 0.0037(2) 0.0028(2) -0.0003(4) -0.0008(2) -0.00040(14)
Fe13 Fe 0.0039(2) 0.0037(2) 0.0028(2) -0.0003(4) -0.0008(2) -0.00040(14)
Ti21 Ti 0.0038(2) 0.0038(2) 0.0026(2) 0.0000(4) -0.0005(2) 0.00000(14)
Fe21 Fe 0.0038(2) 0.0038(2) 0.0026(2) 0.0000(4) -0.0005(2) 0.00000(14)
Ti22 Ti 0.0038(2) 0.0038(2) 0.0026(2) 0.0000(4) -0.0005(2) 0.00000(14)
Fe22 Fe 0.0038(2) 0.0038(2) 0.0026(2) 0.0000(4) -0.0005(2) 0.00000(14)
Ti23 Ti 0.0038(2) 0.0038(2) 0.0026(2) 0.0000(4) -0.0005(2) 0.00000(14)
Fe23 Fe 0.0038(2) 0.0038(2) 0.0026(2) 0.0000(4) -0.0005(2) 0.00000(14)
O1 O 0.0038(6) 0.0082(7) 0.0100(7) -0.0012(7) 0.0003(5) -0.0005(5)
O2 O 0.0074(7) 0.0071(7) 0.0062(6) -0.0003(5) -0.0001(5) 0.0012(5)
O3 O 0.0087(8) 0.0069(7) 0.0046(6) -0.0002(5) 0.0008(5) 0.0029(5)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.125000 0.950000
2 0.000000 0.208333 0.950000
3 0.000000 0.250000 0.950000
4 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.125
La2 0.107714(4) 0.0417
La3 -0.102439(6) 0.0417
Ti11 0 0.0417
Fe11 0 0.0417
Ti12 0.0417 0.0417
Fe12 0.0417 0.0417
Ti13 0.0833 0.0417
Fe13 0.0833 0.0417
Ti21 0 0.0417
Fe21 0 0.0417
Ti22 0.0417 0.0417
Fe22 0.0417 0.0417
Ti23 0.0833 0.0417
Fe23 0.0833 0.0417
O1 0 0.2083
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0056(4)
Ti11y1 0 0.1286(3)
Ti11z1 0 -0.0799(3)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0009(2)
Ti11y6 0 0.02390(17)
Ti11z6 0 0.02896(15)
Fe11x1 0 -0.0056(4)
Fe11y1 0 0.1286(3)
Fe11z1 0 -0.0799(3)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0009(2)
Fe11y6 0 0.02390(17)
Fe11z6 0 0.02896(15)
Ti12x1 0 -0.0056(4)
Ti12y1 0 0.1286(3)
Ti12z1 0 -0.0799(3)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0009(2)
Ti12y6 0 0.02390(17)
Ti12z6 0 0.02896(15)
Fe12x1 0 -0.0056(4)
Fe12y1 0 0.1286(3)
Fe12z1 0 -0.0799(3)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0009(2)
Fe12y6 0 0.02390(17)
Fe12z6 0 0.02896(15)
Ti13x1 0 -0.0056(4)
Ti13y1 0 0.1286(3)
Ti13z1 0 -0.0799(3)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0009(2)
Ti13y6 0 0.02390(17)
Ti13z6 0 0.02896(15)
Fe13x1 0 -0.0056(4)
Fe13y1 0 0.1286(3)
Fe13z1 0 -0.0799(3)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0009(2)
Fe13y6 0 0.02390(17)
Fe13z6 0 0.02896(15)
Ti21x1 0 0.0013(4)
Ti21y1 0 0.1441(3)
Ti21z1 0 -0.0872(3)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0028(2)
Ti21y6 0 0.02307(18)
Ti21z6 0 0.02953(15)
Fe21x1 0 0.0013(4)
Fe21y1 0 0.1441(3)
Fe21z1 0 -0.0872(3)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0028(2)
Fe21y6 0 0.02307(18)
Fe21z6 0 0.02953(15)
Ti22x1 0 0.0013(4)
Ti22y1 0 0.1441(3)
Ti22z1 0 -0.0872(3)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0028(2)
Ti22y6 0 0.02307(18)
Ti22z6 0 0.02953(15)
Fe22x1 0 0.0013(4)
Fe22y1 0 0.1441(3)
Fe22z1 0 -0.0872(3)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0028(2)
Fe22y6 0 0.02307(18)
Fe22z6 0 0.02953(15)
Ti23x1 0 0.0013(4)
Ti23y1 0 0.1441(3)
Ti23z1 0 -0.0872(3)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0028(2)
Ti23y6 0 0.02307(18)
Ti23z6 0 0.02953(15)
Fe23x1 0 0.0013(4)
Fe23y1 0 0.1441(3)
Fe23z1 0 -0.0872(3)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0028(2)
Fe23y6 0 0.02307(18)
Fe23z6 0 0.02953(15)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 -0.00046(6)
La1 y 1 1 0.03277(3)
La1 z 1 1 0.00211(3)
La1 x 1 2 0.00023(3)
La1 y 1 2 0.00115(4)
La1 z 1 2 -0.00108(4)
O1 x 2 1 0.0006(3)
O1 y 2 1 0.0105(4)
O1 z 2 1 -0.0136(3)
O1 x 2 2 -0.0002(3)
O1 y 2 2 0.0140(4)
O1 z 2 2 0.0022(4)
O1 x 2 3 -0.0005(4)
O1 y 2 3 0.0034(4)
O1 z 2 3 0.0075(4)
O1 x 2 4 0.0004(4)
O1 y 2 4 -0.0148(5)
O1 z 2 4 0.0016(5)
O2 x 3 1 -0.0005(3)
O2 y 3 1 0.0343(3)
O2 z 3 1 0.0035(3)
O2 x 3 2 -0.0090(3)
O2 y 3 2 -0.0057(3)
O2 z 3 2 0.0155(3)
O2 x 3 3 0.0109(3)
O2 y 3 3 -0.0062(4)
O2 z 3 3 -0.0082(4)
O2 x 3 4 0.0049(3)
O2 y 3 4 0.0078(4)
O2 z 3 4 -0.0026(4)
O2 x 3 5 -0.0118(4)
O2 y 3 5 0.0054(5)
O2 z 3 5 0.0042(5)
O2 x 3 6 0
O2 y 3 6 0
O2 z 3 6 0
O3 x 4 1 0.0002(3)
O3 y 4 1 0.0353(3)
O3 z 4 1 0.0012(3)
O3 x 4 2 0.0057(3)
O3 y 4 2 0.0009(3)
O3 z 4 2 0.0178(3)
O3 x 4 3 -0.0118(3)
O3 y 4 3 -0.0060(4)
O3 z 4 3 -0.0063(4)
O3 x 4 4 -0.0023(3)
O3 y 4 4 0.0057(4)
O3 z 4 4 -0.0018(4)
O3 x 4 5 0.0122(4)
O3 y 4 5 0.0060(6)
O3 z 4 5 0.0023(5)
O3 x 4 6 0
O3 y 4 6 0
O3 z 4 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00025(5)
La1 U22 1 1 0.00117(7)
La1 U33 1 1 0.00063(6)
La1 U12 1 1 -0.00025(6)
La1 U13 1 1 0.00014(5)
La1 U23 1 1 -0.00038(5)
La1 U11 1 2 0.00110(6)
La1 U22 1 2 -0.00054(8)
La1 U33 1 2 -0.00038(6)
La1 U12 1 2 -0.00108(11)
La1 U13 1 2 0.00014(12)
La1 U23 1 2 0.00060(5)

n5_350K

Chemical data

Structural Formula Sum: Fe0.615 La3.333 O11.333 Ti2.718 [ Help ]

Formula weight: 808.8 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+1/2,x2,x3,x4+1/2
6 -x1+3/4,-x2,x3+1/2,-x4+3/4
7 -x1+1/2,-x2,-x3,-x4
8 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
9 x1+3/4,x2+1/2,x3,x4+1/4
10 -x1,-x2+1/2,x3+1/2,-x4+1/2
11 -x1+3/4,-x2+1/2,-x3,-x4+3/4
12 x1+3/4,x2,-x3+1/2,x4+1/4
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8422(16) Å [ Help ]

b: 5.2254(14) Å [ Help ]

c: 5.5484(12) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 89.998(17) ° [ Help ]

Volume: 227.37(9) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.083333 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 350 K [ Help ]

μ: 18.575 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 6517 [ Help ]

Nb. of observed reflections: 6166 [ Help ]

Intense reflections threshold: >3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0340 [ Help ]

wR(obs): 0.0500 [ Help ]

R(all): 0.0367 [ Help ]

wR(all): 0.0503 [ Help ]

S(all): 2.83 [ Help ]

S(obs): 2.90 [ Help ]

Nb. of reflections: 6517 [ Help ]

Nb. of parameters: 147 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0094 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 4.28 e_Å-3 [ Help ]

Δρ(min): -3.74 e_Å-3 [ Help ]

Extinction method: B-C type 1 Gaussian isotropic (Becker & Coppens, 1974) [ Help ]

Extinction coefficient: 1380(60) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00036(2) -0.01550(4) 0.00253(3) Uani 0.00588(5) 16 0.125 d ? ? ?
La2 La -0.00100(6) 0.29264(5) -0.08902(5) Uani 0.00652(6) 16 0.0417 d ? ? ?
La3 La -0.00301(6) -0.23029(7) 0.04969(6) Uani 0.01164(7) 16 0.0417 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00393(12) 8 0.0221(9) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00393(12) 8 0.0195(9) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00393(12) 16 0.0341(7) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00393(12) 16 0.0076(7) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00393(12) 16 0.0416(7) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00393(12) 16 0.0001(7) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00377(12) 8 0.0224(9) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00377(12) 8 0.0193(9) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00377(12) 16 0.0353(7) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00377(12) 16 0.0064(7) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00377(12) 16 0.0397(7) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00377(12) 16 0.0020(7) d ? ? ?
O1 O 0.0000(2) 0.0033(3) 0.5523(3) Uani 0.0080(4) 16 0.2083 d ? ? ?
O2 O 0.2275(3) 0.2147(3) 0.2074(3) Uani 0.0075(4) 16 0.25 d ? ? ?
O3 O 0.7737(2) 0.2065(4) 0.2027(3) Uani 0.0077(4) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00428(8) 0.00738(9) 0.00599(8) 0.00006(10) -0.00009(8) -0.00179(4)
La2 La 0.00344(9) 0.01081(13) 0.00533(10) -0.00103(12) 0.00074(13) -0.00269(8)
La3 La 0.00284(10) 0.02084(16) 0.01122(11) 0.00112(15) -0.00040(14) -0.00704(11)
Ti11 Ti 0.0043(2) 0.0042(2) 0.0033(2) 0.0006(4) -0.0010(2) -0.00035(14)
Fe11 Fe 0.0043(2) 0.0042(2) 0.0033(2) 0.0006(4) -0.0010(2) -0.00035(14)
Ti12 Ti 0.0043(2) 0.0042(2) 0.0033(2) 0.0006(4) -0.0010(2) -0.00035(14)
Fe12 Fe 0.0043(2) 0.0042(2) 0.0033(2) 0.0006(4) -0.0010(2) -0.00035(14)
Ti13 Ti 0.0043(2) 0.0042(2) 0.0033(2) 0.0006(4) -0.0010(2) -0.00035(14)
Fe13 Fe 0.0043(2) 0.0042(2) 0.0033(2) 0.0006(4) -0.0010(2) -0.00035(14)
Ti21 Ti 0.0042(2) 0.0041(2) 0.0031(2) 0.0007(4) -0.0006(2) 0.00007(14)
Fe21 Fe 0.0042(2) 0.0041(2) 0.0031(2) 0.0007(4) -0.0006(2) 0.00007(14)
Ti22 Ti 0.0042(2) 0.0041(2) 0.0031(2) 0.0007(4) -0.0006(2) 0.00007(14)
Fe22 Fe 0.0042(2) 0.0041(2) 0.0031(2) 0.0007(4) -0.0006(2) 0.00007(14)
Ti23 Ti 0.0042(2) 0.0041(2) 0.0031(2) 0.0007(4) -0.0006(2) 0.00007(14)
Fe23 Fe 0.0042(2) 0.0041(2) 0.0031(2) 0.0007(4) -0.0006(2) 0.00007(14)
O1 O 0.0033(6) 0.0095(8) 0.0111(7) -0.0011(7) 0.0005(5) -0.0007(5)
O2 O 0.0081(8) 0.0078(7) 0.0067(6) 0.0001(6) 0.0004(5) 0.0015(5)
O3 O 0.0092(8) 0.0078(7) 0.0062(6) 0.0002(5) 0.0012(5) 0.0032(5)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.125000 0.950000
2 0.000000 0.208333 0.950000
3 0.000000 0.250000 0.950000
4 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.125
La2 0.107677(5) 0.0417
La3 -0.102483(6) 0.0417
Ti11 0 0.0417
Fe11 0 0.0417
Ti12 0.0417 0.0417
Fe12 0.0417 0.0417
Ti13 0.0833 0.0417
Fe13 0.0833 0.0417
Ti21 0 0.0417
Fe21 0 0.0417
Ti22 0.0417 0.0417
Fe22 0.0417 0.0417
Ti23 0.0833 0.0417
Fe23 0.0833 0.0417
O1 0 0.2083
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0056(4)
Ti11y1 0 0.1286(3)
Ti11z1 0 -0.0800(3)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0014(2)
Ti11y6 0 0.02399(17)
Ti11z6 0 0.02888(15)
Fe11x1 0 -0.0056(4)
Fe11y1 0 0.1286(3)
Fe11z1 0 -0.0800(3)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0014(2)
Fe11y6 0 0.02399(17)
Fe11z6 0 0.02888(15)
Ti12x1 0 -0.0056(4)
Ti12y1 0 0.1286(3)
Ti12z1 0 -0.0800(3)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0014(2)
Ti12y6 0 0.02399(17)
Ti12z6 0 0.02888(15)
Fe12x1 0 -0.0056(4)
Fe12y1 0 0.1286(3)
Fe12z1 0 -0.0800(3)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0014(2)
Fe12y6 0 0.02399(17)
Fe12z6 0 0.02888(15)
Ti13x1 0 -0.0056(4)
Ti13y1 0 0.1286(3)
Ti13z1 0 -0.0800(3)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0014(2)
Ti13y6 0 0.02399(17)
Ti13z6 0 0.02888(15)
Fe13x1 0 -0.0056(4)
Fe13y1 0 0.1286(3)
Fe13z1 0 -0.0800(3)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0014(2)
Fe13y6 0 0.02399(17)
Fe13z6 0 0.02888(15)
Ti21x1 0 0.0013(4)
Ti21y1 0 0.1447(3)
Ti21z1 0 -0.0872(3)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0023(2)
Ti21y6 0 0.02296(17)
Ti21z6 0 0.02939(14)
Fe21x1 0 0.0013(4)
Fe21y1 0 0.1447(3)
Fe21z1 0 -0.0872(3)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0023(2)
Fe21y6 0 0.02296(17)
Fe21z6 0 0.02939(14)
Ti22x1 0 0.0013(4)
Ti22y1 0 0.1447(3)
Ti22z1 0 -0.0872(3)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0023(2)
Ti22y6 0 0.02296(17)
Ti22z6 0 0.02939(14)
Fe22x1 0 0.0013(4)
Fe22y1 0 0.1447(3)
Fe22z1 0 -0.0872(3)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0023(2)
Fe22y6 0 0.02296(17)
Fe22z6 0 0.02939(14)
Ti23x1 0 0.0013(4)
Ti23y1 0 0.1447(3)
Ti23z1 0 -0.0872(3)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0023(2)
Ti23y6 0 0.02296(17)
Ti23z6 0 0.02939(14)
Fe23x1 0 0.0013(4)
Fe23y1 0 0.1447(3)
Fe23z1 0 -0.0872(3)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0023(2)
Fe23y6 0 0.02296(17)
Fe23z6 0 0.02939(14)

Displacive (translational) Legendre coefficients: [ Help ]

Atom site label Displacement axis Polynomial order Polynomial coeff.
? ? ? ?

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 -0.00075(5)
La1 y 1 1 0.03292(3)
La1 z 1 1 0.00208(3)
La1 x 1 2 0.00025(3)
La1 y 1 2 0.00111(4)
La1 z 1 2 -0.00113(4)
O1 x 2 1 0.0003(3)
O1 y 2 1 0.0107(4)
O1 z 2 1 -0.0137(3)
O1 x 2 2 -0.0002(3)
O1 y 2 2 0.0140(4)
O1 z 2 2 0.0024(4)
O1 x 2 3 -0.0011(4)
O1 y 2 3 0.0036(5)
O1 z 2 3 0.0074(4)
O1 x 2 4 0.0004(4)
O1 y 2 4 -0.0155(5)
O1 z 2 4 0.0013(5)
O2 x 3 1 -0.0006(3)
O2 y 3 1 0.0343(3)
O2 z 3 1 0.0035(3)
O2 x 3 2 -0.0092(3)
O2 y 3 2 -0.0059(3)
O2 z 3 2 0.0154(3)
O2 x 3 3 0.0112(3)
O2 y 3 3 -0.0057(4)
O2 z 3 3 -0.0083(4)
O2 x 3 4 0.0048(3)
O2 y 3 4 0.0081(4)
O2 z 3 4 -0.0027(4)
O2 x 3 5 -0.0118(4)
O2 y 3 5 0.0048(6)
O2 z 3 5 0.0044(5)
O2 x 3 6 0
O2 y 3 6 0
O2 z 3 6 0
O3 x 4 1 0.0000(3)
O3 y 4 1 0.0356(3)
O3 z 4 1 0.0012(3)
O3 x 4 2 0.0059(3)
O3 y 4 2 0.0006(3)
O3 z 4 2 0.0174(3)
O3 x 4 3 -0.0114(3)
O3 y 4 3 -0.0061(4)
O3 z 4 3 -0.0063(4)
O3 x 4 4 -0.0027(3)
O3 y 4 4 0.0058(4)
O3 z 4 4 -0.0021(4)
O3 x 4 5 0.0125(4)
O3 y 4 5 0.0060(6)
O3 z 4 5 0.0020(5)
O3 x 4 6 0
O3 y 4 6 0
O3 z 4 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00027(5)
La1 U22 1 1 0.00124(7)
La1 U33 1 1 0.00074(6)
La1 U12 1 1 -0.00046(6)
La1 U13 1 1 0.00015(5)
La1 U23 1 1 -0.00042(5)
La1 U11 1 2 0.00111(6)
La1 U22 1 2 -0.00062(8)
La1 U33 1 2 -0.00035(6)
La1 U12 1 2 -0.00110(11)
La1 U13 1 2 0.00022(12)
La1 U23 1 2 0.00059(5)

n6_090K

Chemical data

Structural Formula Sum: Fe0.571 La3.429 O11.429 Ti2.858 [ Help ]

Formula weight: 827.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+3/4,x2+1/2,x3,x4+1/4
6 -x1,-x2+1/2,x3+1/2,-x4+1/2
7 -x1+3/4,-x2+1/2,-x3,-x4+3/4
8 x1+3/4,x2,-x3+1/2,x4+1/4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+3/4,-x2,x3+1/2,-x4+3/4
11 -x1+1/2,-x2,-x3,-x4
12 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.821(2) Å [ Help ]

b: 5.2697(18) Å [ Help ]

c: 5.5468(18) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.02(2) ° [ Help ]

Volume: 228.62(11) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.071429 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 90 K [ Help ]

μ: 18.958 mm-1 [ Help ]

Refinement details

Total nb. of reflections: 12253 [ Help ]

Nb. of observed reflections: 11223 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0677 [ Help ]

wR(obs): 0.0892 [ Help ]

R(all): 0.0734 [ Help ]

wR(all): 0.0900 [ Help ]

S(all): 3.09 [ Help ]

S(obs): 3.19 [ Help ]

Nb. of reflections: 12253 [ Help ]

Nb. of parameters: 161 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0045 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 19.06 e_Å-3 [ Help ]

Δρ(min): -4.36 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00032(3) -0.01897(4) 0.00295(4) Uani 0.00618(7) 16 0.1429 d ? ? ?
La2 La -0.00158(10) 0.29833(9) -0.08989(14) Uani 0.00668(10) 16 0.0357 d ? ? ?
La3 La -0.00290(10) -0.22920(10) 0.04512(15) Uani 0.01004(12) 16 0.0357 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.0054(2) 8 0.021(3) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.0054(2) 8 0.050(3) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.0054(2) 16 0.0253(11) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.0054(2) 16 0.0104(11) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.0054(2) 16 0.0330(11) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.0054(2) 16 0.0027(11) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.0051(2) 8 0.020(3) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.0051(2) 8 0.051(3) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.0051(2) 16 0.0256(11) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.0051(2) 16 0.0101(11) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.0051(2) 16 0.0311(11) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.0051(2) 16 0.0046(11) d ? ? ?
O1 O -0.0006(3) 0.0074(5) 0.5582(6) Uani 0.0085(6) 16 0.2143 d ? ? ?
O2 O 0.2240(4) 0.2139(5) 0.2088(5) Uani 0.0083(6) 16 0.25 d ? ? ?
O3 O 0.7771(3) 0.2077(5) 0.2055(5) Uani 0.0084(6) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00389(13) 0.01008(9) 0.00457(13) 0.00019(10) 0.00030(12) -0.00099(6)
La2 La 0.00321(17) 0.01259(15) 0.00424(19) -0.0005(2) -0.00079(18) -0.00153(13)
La3 La 0.00351(18) 0.01780(18) 0.0088(2) -0.0001(2) -0.0004(2) -0.00430(15)
Ti11 Ti 0.0054(4) 0.0089(3) 0.0019(4) -0.0023(6) -0.0029(5) -0.0001(2)
Fe11 Fe 0.0054(4) 0.0089(3) 0.0019(4) -0.0023(6) -0.0029(5) -0.0001(2)
Ti12 Ti 0.0054(4) 0.0089(3) 0.0019(4) -0.0023(6) -0.0029(5) -0.0001(2)
Fe12 Fe 0.0054(4) 0.0089(3) 0.0019(4) -0.0023(6) -0.0029(5) -0.0001(2)
Ti13 Ti 0.0054(4) 0.0089(3) 0.0019(4) -0.0023(6) -0.0029(5) -0.0001(2)
Fe13 Fe 0.0054(4) 0.0089(3) 0.0019(4) -0.0023(6) -0.0029(5) -0.0001(2)
Ti21 Ti 0.0054(4) 0.0077(2) 0.0021(4) -0.0022(5) -0.0025(5) 0.0006(2)
Fe21 Fe 0.0054(4) 0.0077(2) 0.0021(4) -0.0022(5) -0.0025(5) 0.0006(2)
Ti22 Ti 0.0054(4) 0.0077(2) 0.0021(4) -0.0022(5) -0.0025(5) 0.0006(2)
Fe22 Fe 0.0054(4) 0.0077(2) 0.0021(4) -0.0022(5) -0.0025(5) 0.0006(2)
Ti23 Ti 0.0054(4) 0.0077(2) 0.0021(4) -0.0022(5) -0.0025(5) 0.0006(2)
Fe23 Fe 0.0054(4) 0.0077(2) 0.0021(4) -0.0022(5) -0.0025(5) 0.0006(2)
O1 O 0.0009(10) 0.0155(9) 0.0091(12) 0.0016(9) -0.0008(7) 0.0005(7)
O2 O 0.0065(13) 0.0137(9) 0.0046(10) -0.0007(8) -0.0001(8) 0.0009(7)
O3 O 0.0062(12) 0.0136(8) 0.0055(10) -0.0004(8) 0.0017(8) 0.0007(7)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.142857 0.950000
2 0.110601 0.035714 0.950000
3 -0.105665 0.035714 0.950000
4 0.000000 0.214286 0.950000
5 0.000000 0.250000 0.950000
6 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.1429
La2 0.110601(6) 0.0357
La3 -0.105665(7) 0.0357
Ti11 0 0.0714
Fe11 0 0.0714
Ti12 0.0536 0.0357
Fe12 0.0536 0.0357
Ti13 0.0893 0.0357
Fe13 0.0893 0.0357
Ti21 0 0.0714
Fe21 0 0.0714
Ti22 0.0536 0.0357
Fe22 0.0536 0.0357
Ti23 0.0893 0.0357
Fe23 0.0893 0.0357
O1 0 0.2143
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Ti11x7 Ti11 x 7
Ti11y7 Ti11 y 7
Ti11z7 Ti11 z 7
Ti11x8 Ti11 x 8
Ti11y8 Ti11 y 8
Ti11z8 Ti11 z 8
Ti11x9 Ti11 x 9
Ti11y9 Ti11 y 9
Ti11z9 Ti11 z 9
Ti11x10 Ti11 x 10
Ti11y10 Ti11 y 10
Ti11z10 Ti11 z 10
Ti11x11 Ti11 x 11
Ti11y11 Ti11 y 11
Ti11z11 Ti11 z 11
Ti11x12 Ti11 x 12
Ti11y12 Ti11 y 12
Ti11z12 Ti11 z 12
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Fe11x7 Fe11 x 7
Fe11y7 Fe11 y 7
Fe11z7 Fe11 z 7
Fe11x8 Fe11 x 8
Fe11y8 Fe11 y 8
Fe11z8 Fe11 z 8
Fe11x9 Fe11 x 9
Fe11y9 Fe11 y 9
Fe11z9 Fe11 z 9
Fe11x10 Fe11 x 10
Fe11y10 Fe11 y 10
Fe11z10 Fe11 z 10
Fe11x11 Fe11 x 11
Fe11y11 Fe11 y 11
Fe11z11 Fe11 z 11
Fe11x12 Fe11 x 12
Fe11y12 Fe11 y 12
Fe11z12 Fe11 z 12
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Ti12x7 Ti12 x 7
Ti12y7 Ti12 y 7
Ti12z7 Ti12 z 7
Ti12x8 Ti12 x 8
Ti12y8 Ti12 y 8
Ti12z8 Ti12 z 8
Ti12x9 Ti12 x 9
Ti12y9 Ti12 y 9
Ti12z9 Ti12 z 9
Ti12x10 Ti12 x 10
Ti12y10 Ti12 y 10
Ti12z10 Ti12 z 10
Ti12x11 Ti12 x 11
Ti12y11 Ti12 y 11
Ti12z11 Ti12 z 11
Ti12x12 Ti12 x 12
Ti12y12 Ti12 y 12
Ti12z12 Ti12 z 12
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Fe12x7 Fe12 x 7
Fe12y7 Fe12 y 7
Fe12z7 Fe12 z 7
Fe12x8 Fe12 x 8
Fe12y8 Fe12 y 8
Fe12z8 Fe12 z 8
Fe12x9 Fe12 x 9
Fe12y9 Fe12 y 9
Fe12z9 Fe12 z 9
Fe12x10 Fe12 x 10
Fe12y10 Fe12 y 10
Fe12z10 Fe12 z 10
Fe12x11 Fe12 x 11
Fe12y11 Fe12 y 11
Fe12z11 Fe12 z 11
Fe12x12 Fe12 x 12
Fe12y12 Fe12 y 12
Fe12z12 Fe12 z 12
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti13x7 Ti13 x 7
Ti13y7 Ti13 y 7
Ti13z7 Ti13 z 7
Ti13x8 Ti13 x 8
Ti13y8 Ti13 y 8
Ti13z8 Ti13 z 8
Ti13x9 Ti13 x 9
Ti13y9 Ti13 y 9
Ti13z9 Ti13 z 9
Ti13x10 Ti13 x 10
Ti13y10 Ti13 y 10
Ti13z10 Ti13 z 10
Ti13x11 Ti13 x 11
Ti13y11 Ti13 y 11
Ti13z11 Ti13 z 11
Ti13x12 Ti13 x 12
Ti13y12 Ti13 y 12
Ti13z12 Ti13 z 12
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Fe13x7 Fe13 x 7
Fe13y7 Fe13 y 7
Fe13z7 Fe13 z 7
Fe13x8 Fe13 x 8
Fe13y8 Fe13 y 8
Fe13z8 Fe13 z 8
Fe13x9 Fe13 x 9
Fe13y9 Fe13 y 9
Fe13z9 Fe13 z 9
Fe13x10 Fe13 x 10
Fe13y10 Fe13 y 10
Fe13z10 Fe13 z 10
Fe13x11 Fe13 x 11
Fe13y11 Fe13 y 11
Fe13z11 Fe13 z 11
Fe13x12 Fe13 x 12
Fe13y12 Fe13 y 12
Fe13z12 Fe13 z 12
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Ti21x7 Ti21 x 7
Ti21y7 Ti21 y 7
Ti21z7 Ti21 z 7
Ti21x8 Ti21 x 8
Ti21y8 Ti21 y 8
Ti21z8 Ti21 z 8
Ti21x9 Ti21 x 9
Ti21y9 Ti21 y 9
Ti21z9 Ti21 z 9
Ti21x10 Ti21 x 10
Ti21y10 Ti21 y 10
Ti21z10 Ti21 z 10
Ti21x11 Ti21 x 11
Ti21y11 Ti21 y 11
Ti21z11 Ti21 z 11
Ti21x12 Ti21 x 12
Ti21y12 Ti21 y 12
Ti21z12 Ti21 z 12
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Fe21x7 Fe21 x 7
Fe21y7 Fe21 y 7
Fe21z7 Fe21 z 7
Fe21x8 Fe21 x 8
Fe21y8 Fe21 y 8
Fe21z8 Fe21 z 8
Fe21x9 Fe21 x 9
Fe21y9 Fe21 y 9
Fe21z9 Fe21 z 9
Fe21x10 Fe21 x 10
Fe21y10 Fe21 y 10
Fe21z10 Fe21 z 10
Fe21x11 Fe21 x 11
Fe21y11 Fe21 y 11
Fe21z11 Fe21 z 11
Fe21x12 Fe21 x 12
Fe21y12 Fe21 y 12
Fe21z12 Fe21 z 12
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Ti22x7 Ti22 x 7
Ti22y7 Ti22 y 7
Ti22z7 Ti22 z 7
Ti22x8 Ti22 x 8
Ti22y8 Ti22 y 8
Ti22z8 Ti22 z 8
Ti22x9 Ti22 x 9
Ti22y9 Ti22 y 9
Ti22z9 Ti22 z 9
Ti22x10 Ti22 x 10
Ti22y10 Ti22 y 10
Ti22z10 Ti22 z 10
Ti22x11 Ti22 x 11
Ti22y11 Ti22 y 11
Ti22z11 Ti22 z 11
Ti22x12 Ti22 x 12
Ti22y12 Ti22 y 12
Ti22z12 Ti22 z 12
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Fe22x7 Fe22 x 7
Fe22y7 Fe22 y 7
Fe22z7 Fe22 z 7
Fe22x8 Fe22 x 8
Fe22y8 Fe22 y 8
Fe22z8 Fe22 z 8
Fe22x9 Fe22 x 9
Fe22y9 Fe22 y 9
Fe22z9 Fe22 z 9
Fe22x10 Fe22 x 10
Fe22y10 Fe22 y 10
Fe22z10 Fe22 z 10
Fe22x11 Fe22 x 11
Fe22y11 Fe22 y 11
Fe22z11 Fe22 z 11
Fe22x12 Fe22 x 12
Fe22y12 Fe22 y 12
Fe22z12 Fe22 z 12
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Ti23x7 Ti23 x 7
Ti23y7 Ti23 y 7
Ti23z7 Ti23 z 7
Ti23x8 Ti23 x 8
Ti23y8 Ti23 y 8
Ti23z8 Ti23 z 8
Ti23x9 Ti23 x 9
Ti23y9 Ti23 y 9
Ti23z9 Ti23 z 9
Ti23x10 Ti23 x 10
Ti23y10 Ti23 y 10
Ti23z10 Ti23 z 10
Ti23x11 Ti23 x 11
Ti23y11 Ti23 y 11
Ti23z11 Ti23 z 11
Ti23x12 Ti23 x 12
Ti23y12 Ti23 y 12
Ti23z12 Ti23 z 12
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6
Fe23x7 Fe23 x 7
Fe23y7 Fe23 y 7
Fe23z7 Fe23 z 7
Fe23x8 Fe23 x 8
Fe23y8 Fe23 y 8
Fe23z8 Fe23 z 8
Fe23x9 Fe23 x 9
Fe23y9 Fe23 y 9
Fe23z9 Fe23 z 9
Fe23x10 Fe23 x 10
Fe23y10 Fe23 y 10
Fe23z10 Fe23 z 10
Fe23x11 Fe23 x 11
Fe23y11 Fe23 y 11
Fe23z11 Fe23 z 11
Fe23x12 Fe23 x 12
Fe23y12 Fe23 y 12
Fe23z12 Fe23 z 12

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0075(8)
Ti11y1 0 0.1422(4)
Ti11z1 0 -0.0583(5)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0009(4)
Ti11y6 0 0.0110(2)
Ti11z6 0 0.0217(3)
Ti11x7 0 0
Ti11y7 0 0
Ti11z7 0 0
Ti11x8 0 0
Ti11y8 0 0
Ti11z8 0 0
Ti11x9 0 0
Ti11y9 0 0
Ti11z9 0 0
Ti11x10 0 0
Ti11y10 0 0
Ti11z10 0 0
Ti11x11 0 0
Ti11y11 0 0
Ti11z11 0 0
Ti11x12 0 0.0014(3)
Ti11y12 0 -0.00821(16)
Ti11z12 0 -0.0128(4)
Fe11x1 0 -0.0075(8)
Fe11y1 0 0.1422(4)
Fe11z1 0 -0.0583(5)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0009(4)
Fe11y6 0 0.0110(2)
Fe11z6 0 0.0217(3)
Fe11x7 0 0
Fe11y7 0 0
Fe11z7 0 0
Fe11x8 0 0
Fe11y8 0 0
Fe11z8 0 0
Fe11x9 0 0
Fe11y9 0 0
Fe11z9 0 0
Fe11x10 0 0
Fe11y10 0 0
Fe11z10 0 0
Fe11x11 0 0
Fe11y11 0 0
Fe11z11 0 0
Fe11x12 0 0.0014(3)
Fe11y12 0 -0.00821(16)
Fe11z12 0 -0.0128(4)
Ti12x1 0 -0.0075(8)
Ti12y1 0 0.1422(4)
Ti12z1 0 -0.0583(5)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0009(4)
Ti12y6 0 0.0110(2)
Ti12z6 0 0.0217(3)
Ti12x7 0 0
Ti12y7 0 0
Ti12z7 0 0
Ti12x8 0 0
Ti12y8 0 0
Ti12z8 0 0
Ti12x9 0 0
Ti12y9 0 0
Ti12z9 0 0
Ti12x10 0 0
Ti12y10 0 0
Ti12z10 0 0
Ti12x11 0 0
Ti12y11 0 0
Ti12z11 0 0
Ti12x12 0 0.0014(3)
Ti12y12 0 -0.00821(16)
Ti12z12 0 -0.0128(4)
Fe12x1 0 -0.0075(8)
Fe12y1 0 0.1422(4)
Fe12z1 0 -0.0583(5)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0009(4)
Fe12y6 0 0.0110(2)
Fe12z6 0 0.0217(3)
Fe12x7 0 0
Fe12y7 0 0
Fe12z7 0 0
Fe12x8 0 0
Fe12y8 0 0
Fe12z8 0 0
Fe12x9 0 0
Fe12y9 0 0
Fe12z9 0 0
Fe12x10 0 0
Fe12y10 0 0
Fe12z10 0 0
Fe12x11 0 0
Fe12y11 0 0
Fe12z11 0 0
Fe12x12 0 0.0014(3)
Fe12y12 0 -0.00821(16)
Fe12z12 0 -0.0128(4)
Ti13x1 0 -0.0075(8)
Ti13y1 0 0.1422(4)
Ti13z1 0 -0.0583(5)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0009(4)
Ti13y6 0 0.0110(2)
Ti13z6 0 0.0217(3)
Ti13x7 0 0
Ti13y7 0 0
Ti13z7 0 0
Ti13x8 0 0
Ti13y8 0 0
Ti13z8 0 0
Ti13x9 0 0
Ti13y9 0 0
Ti13z9 0 0
Ti13x10 0 0
Ti13y10 0 0
Ti13z10 0 0
Ti13x11 0 0
Ti13y11 0 0
Ti13z11 0 0
Ti13x12 0 0.0014(3)
Ti13y12 0 -0.00821(16)
Ti13z12 0 -0.0128(4)
Fe13x1 0 -0.0075(8)
Fe13y1 0 0.1422(4)
Fe13z1 0 -0.0583(5)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0009(4)
Fe13y6 0 0.0110(2)
Fe13z6 0 0.0217(3)
Fe13x7 0 0
Fe13y7 0 0
Fe13z7 0 0
Fe13x8 0 0
Fe13y8 0 0
Fe13z8 0 0
Fe13x9 0 0
Fe13y9 0 0
Fe13z9 0 0
Fe13x10 0 0
Fe13y10 0 0
Fe13z10 0 0
Fe13x11 0 0
Fe13y11 0 0
Fe13z11 0 0
Fe13x12 0 0.0014(3)
Fe13y12 0 -0.00821(16)
Fe13z12 0 -0.0128(4)
Ti21x1 0 -0.0012(8)
Ti21y1 0 0.1553(4)
Ti21z1 0 -0.0618(5)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0015(4)
Ti21y6 0 0.0098(2)
Ti21z6 0 0.0220(3)
Ti21x7 0 0
Ti21y7 0 0
Ti21z7 0 0
Ti21x8 0 0
Ti21y8 0 0
Ti21z8 0 0
Ti21x9 0 0
Ti21y9 0 0
Ti21z9 0 0
Ti21x10 0 0
Ti21y10 0 0
Ti21z10 0 0
Ti21x11 0 0
Ti21y11 0 0
Ti21z11 0 0
Ti21x12 0 0.0031(3)
Ti21y12 0 -0.00928(16)
Ti21z12 0 -0.0127(4)
Fe21x1 0 -0.0012(8)
Fe21y1 0 0.1553(4)
Fe21z1 0 -0.0618(5)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0015(4)
Fe21y6 0 0.0098(2)
Fe21z6 0 0.0220(3)
Fe21x7 0 0
Fe21y7 0 0
Fe21z7 0 0
Fe21x8 0 0
Fe21y8 0 0
Fe21z8 0 0
Fe21x9 0 0
Fe21y9 0 0
Fe21z9 0 0
Fe21x10 0 0
Fe21y10 0 0
Fe21z10 0 0
Fe21x11 0 0
Fe21y11 0 0
Fe21z11 0 0
Fe21x12 0 0.0031(3)
Fe21y12 0 -0.00928(16)
Fe21z12 0 -0.0127(4)
Ti22x1 0 -0.0012(8)
Ti22y1 0 0.1553(4)
Ti22z1 0 -0.0618(5)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0015(4)
Ti22y6 0 0.0098(2)
Ti22z6 0 0.0220(3)
Ti22x7 0 0
Ti22y7 0 0
Ti22z7 0 0
Ti22x8 0 0
Ti22y8 0 0
Ti22z8 0 0
Ti22x9 0 0
Ti22y9 0 0
Ti22z9 0 0
Ti22x10 0 0
Ti22y10 0 0
Ti22z10 0 0
Ti22x11 0 0
Ti22y11 0 0
Ti22z11 0 0
Ti22x12 0 0.0031(3)
Ti22y12 0 -0.00928(16)
Ti22z12 0 -0.0127(4)
Fe22x1 0 -0.0012(8)
Fe22y1 0 0.1553(4)
Fe22z1 0 -0.0618(5)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0015(4)
Fe22y6 0 0.0098(2)
Fe22z6 0 0.0220(3)
Fe22x7 0 0
Fe22y7 0 0
Fe22z7 0 0
Fe22x8 0 0
Fe22y8 0 0
Fe22z8 0 0
Fe22x9 0 0
Fe22y9 0 0
Fe22z9 0 0
Fe22x10 0 0
Fe22y10 0 0
Fe22z10 0 0
Fe22x11 0 0
Fe22y11 0 0
Fe22z11 0 0
Fe22x12 0 0.0031(3)
Fe22y12 0 -0.00928(16)
Fe22z12 0 -0.0127(4)
Ti23x1 0 -0.0012(8)
Ti23y1 0 0.1553(4)
Ti23z1 0 -0.0618(5)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0015(4)
Ti23y6 0 0.0098(2)
Ti23z6 0 0.0220(3)
Ti23x7 0 0
Ti23y7 0 0
Ti23z7 0 0
Ti23x8 0 0
Ti23y8 0 0
Ti23z8 0 0
Ti23x9 0 0
Ti23y9 0 0
Ti23z9 0 0
Ti23x10 0 0
Ti23y10 0 0
Ti23z10 0 0
Ti23x11 0 0
Ti23y11 0 0
Ti23z11 0 0
Ti23x12 0 0.0031(3)
Ti23y12 0 -0.00928(16)
Ti23z12 0 -0.0127(4)
Fe23x1 0 -0.0012(8)
Fe23y1 0 0.1553(4)
Fe23z1 0 -0.0618(5)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0015(4)
Fe23y6 0 0.0098(2)
Fe23z6 0 0.0220(3)
Fe23x7 0 0
Fe23y7 0 0
Fe23z7 0 0
Fe23x8 0 0
Fe23y8 0 0
Fe23z8 0 0
Fe23x9 0 0
Fe23y9 0 0
Fe23z9 0 0
Fe23x10 0 0
Fe23y10 0 0
Fe23z10 0 0
Fe23x11 0 0
Fe23y11 0 0
Fe23z11 0 0
Fe23x12 0 0.0031(3)
Fe23y12 0 -0.00928(16)
Fe23z12 0 -0.0127(4)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 0.00014(11)
La1 y 1 1 0.03747(4)
La1 z 1 1 0.00065(6)
La1 x 1 2 0.00018(4)
La1 y 1 2 -0.00063(4)
La1 z 1 2 0.00053(5)
O1 x 4 1 -0.0005(6)
O1 y 4 1 0.0200(6)
O1 z 4 1 -0.0109(6)
O1 x 4 2 0.0004(4)
O1 y 4 2 0.0084(5)
O1 z 4 2 0.0042(6)
O1 x 4 3 0.0013(8)
O1 y 4 3 -0.0025(9)
O1 z 4 3 0.0062(9)
O1 x 4 4 0.0006(5)
O1 y 4 4 -0.0061(6)
O1 z 4 4 0.0002(7)
O1 x 4 5 -0.0007(10)
O1 y 4 5 0.0063(11)
O1 z 4 5 0.0027(11)
O1 x 4 6 0
O1 y 4 6 0
O1 z 4 6 0
O2 x 5 1 0.0022(4)
O2 y 5 1 0.0348(5)
O2 z 5 1 0.0015(5)
O2 x 5 2 -0.0077(4)
O2 y 5 2 -0.0043(5)
O2 z 5 2 0.0143(5)
O2 x 5 3 0.0058(4)
O2 y 5 3 -0.0043(6)
O2 z 5 3 -0.0059(6)
O2 x 5 4 0.0027(4)
O2 y 5 4 0.0086(6)
O2 z 5 4 -0.0040(6)
O2 x 5 5 -0.0078(5)
O2 y 5 5 0.0070(7)
O2 z 5 5 0.0021(7)
O2 x 5 6 0
O2 y 5 6 0
O2 z 5 6 0
O3 x 6 1 -0.0016(4)
O3 y 6 1 0.0362(5)
O3 z 6 1 0.0014(5)
O3 x 6 2 0.0064(4)
O3 y 6 2 0.0024(5)
O3 z 6 2 0.0162(5)
O3 x 6 3 -0.0066(5)
O3 y 6 3 -0.0010(6)
O3 z 6 3 -0.0069(6)
O3 x 6 4 -0.0021(4)
O3 y 6 4 0.0046(6)
O3 z 6 4 -0.0033(6)
O3 x 6 5 0.0070(5)
O3 y 6 5 0.0025(7)
O3 z 6 5 0.0030(7)
O3 x 6 6 0
O3 y 6 6 0
O3 z 6 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00023(8)
La1 U22 1 1 0.00008(6)
La1 U33 1 1 0.00072(10)
La1 U12 1 1 0.00015(11)
La1 U13 1 1 0.00011(7)
La1 U23 1 1 0.00031(10)
La1 U11 1 2 0.00029(9)
La1 U22 1 2 0.00088(7)
La1 U33 1 2 -0.00061(10)
La1 U12 1 2 -0.00014(11)
La1 U13 1 2 0.00019(16)
La1 U23 1 2 0.00010(8)
La1 U11 1 3 -0.00020(11)
La1 U22 1 3 0.00052(10)
La1 U33 1 3 -0.00008(13)
La1 U12 1 3 -0.00016(10)
La1 U13 1 3 -0.00011(11)
La1 U23 1 3 -0.00071(17)
La1 U11 1 4 0
La1 U22 1 4 0
La1 U33 1 4 0
La1 U12 1 4 0
La1 U13 1 4 0
La1 U23 1 4 0

n6_140K

Chemical data

Structural Formula Sum: Fe0.571 La3.429 O11.429 Ti2.858 [ Help ]

Formula weight: 827.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+3/4,x2+1/2,x3,x4+1/4
6 -x1,-x2+1/2,x3+1/2,-x4+1/2
7 -x1+3/4,-x2+1/2,-x3,-x4+3/4
8 x1+3/4,x2,-x3+1/2,x4+1/4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+3/4,-x2,x3+1/2,-x4+3/4
11 -x1+1/2,-x2,-x3,-x4
12 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8248(18) Å [ Help ]

b: 5.2721(14) Å [ Help ]

c: 5.5483(16) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.007(17) ° [ Help ]

Volume: 228.88(10) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.071429 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 140 K [ Help ]

μ: 18.936 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: SADABS (version(2008/1) [ Help ]

Minimum transmission factor: 0.3379 [ Help ]

Maximum transmission factor: 0.7477 [ Help ]

Refinement details

Total nb. of reflections: 12312 [ Help ]

Nb. of observed reflections: 11441 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0622 [ Help ]

wR(obs): 0.0833 [ Help ]

R(all): 0.0672 [ Help ]

wR(all): 0.0841 [ Help ]

S(all): 3.22 [ Help ]

S(obs): 3.31 [ Help ]

Nb. of reflections: 12312 [ Help ]

Nb. of parameters: 161 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0019 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 17.47 e_Å-3 [ Help ]

Δρ(min): -4.75 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00029(3) -0.01871(4) 0.00286(4) Uani 0.00583(6) 16 0.1429 d ? ? ?
La2 La -0.00156(9) 0.29784(8) -0.09002(14) Uani 0.00629(9) 16 0.0357 d ? ? ?
La3 La -0.00288(9) -0.23013(10) 0.04607(14) Uani 0.01018(11) 16 0.0357 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.0045(2) 8 0.025(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.0045(2) 8 0.046(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.0045(2) 16 0.0269(11) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.0045(2) 16 0.0088(11) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.0045(2) 16 0.0335(10) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.0045(2) 16 0.0022(10) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00406(19) 8 0.027(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00406(19) 8 0.045(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00406(19) 16 0.0270(11) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00406(19) 16 0.0088(11) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00406(19) 16 0.0330(10) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00406(19) 16 0.0027(10) d ? ? ?
O1 O -0.0003(3) 0.0070(4) 0.5588(5) Uani 0.0073(5) 16 0.2143 d ? ? ?
O2 O 0.2243(3) 0.2138(5) 0.2095(4) Uani 0.0077(6) 16 0.25 d ? ? ?
O3 O 0.7770(3) 0.2077(5) 0.2055(4) Uani 0.0077(5) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00293(10) 0.00964(8) 0.00491(13) 0.00026(9) 0.00003(12) -0.00109(6)
La2 La 0.00216(13) 0.01221(15) 0.00451(19) -0.00052(18) -0.00087(17) -0.00120(13)
La3 La 0.00236(15) 0.01867(18) 0.0095(2) 0.0001(2) -0.00026(19) -0.00483(15)
Ti11 Ti 0.0034(3) 0.0075(3) 0.0028(4) -0.0028(5) -0.0011(5) 0.0000(2)
Fe11 Fe 0.0034(3) 0.0075(3) 0.0028(4) -0.0028(5) -0.0011(5) 0.0000(2)
Ti12 Ti 0.0034(3) 0.0075(3) 0.0028(4) -0.0028(5) -0.0011(5) 0.0000(2)
Fe12 Fe 0.0034(3) 0.0075(3) 0.0028(4) -0.0028(5) -0.0011(5) 0.0000(2)
Ti13 Ti 0.0034(3) 0.0075(3) 0.0028(4) -0.0028(5) -0.0011(5) 0.0000(2)
Fe13 Fe 0.0034(3) 0.0075(3) 0.0028(4) -0.0028(5) -0.0011(5) 0.0000(2)
Ti21 Ti 0.0032(3) 0.0069(3) 0.0021(4) -0.0027(4) -0.0010(5) 0.0004(2)
Fe21 Fe 0.0032(3) 0.0069(3) 0.0021(4) -0.0027(4) -0.0010(5) 0.0004(2)
Ti22 Ti 0.0032(3) 0.0069(3) 0.0021(4) -0.0027(4) -0.0010(5) 0.0004(2)
Fe22 Fe 0.0032(3) 0.0069(3) 0.0021(4) -0.0027(4) -0.0010(5) 0.0004(2)
Ti23 Ti 0.0032(3) 0.0069(3) 0.0021(4) -0.0027(4) -0.0010(5) 0.0004(2)
Fe23 Fe 0.0032(3) 0.0069(3) 0.0021(4) -0.0027(4) -0.0010(5) 0.0004(2)
O1 O 0.0002(8) 0.0145(8) 0.0073(11) 0.0008(8) 0.0000(6) -0.0003(7)
O2 O 0.0064(11) 0.0132(9) 0.0035(9) -0.0003(7) -0.0002(7) 0.0018(7)
O3 O 0.0054(10) 0.0129(8) 0.0049(10) 0.0004(7) 0.0006(7) 0.0011(7)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.142857 0.950000
2 0.110566 0.035714 0.950000
3 -0.105731 0.035714 0.950000
4 0.000000 0.214286 0.950000
5 0.000000 0.250000 0.950000
6 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.1429
La2 0.110566(6) 0.0357
La3 -0.105731(7) 0.0357
Ti11 0 0.0714
Fe11 0 0.0714
Ti12 0.0536 0.0357
Fe12 0.0536 0.0357
Ti13 0.0893 0.0357
Fe13 0.0893 0.0357
Ti21 0 0.0714
Fe21 0 0.0714
Ti22 0.0536 0.0357
Fe22 0.0536 0.0357
Ti23 0.0893 0.0357
Fe23 0.0893 0.0357
O1 0 0.2143
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Ti11x7 Ti11 x 7
Ti11y7 Ti11 y 7
Ti11z7 Ti11 z 7
Ti11x8 Ti11 x 8
Ti11y8 Ti11 y 8
Ti11z8 Ti11 z 8
Ti11x9 Ti11 x 9
Ti11y9 Ti11 y 9
Ti11z9 Ti11 z 9
Ti11x10 Ti11 x 10
Ti11y10 Ti11 y 10
Ti11z10 Ti11 z 10
Ti11x11 Ti11 x 11
Ti11y11 Ti11 y 11
Ti11z11 Ti11 z 11
Ti11x12 Ti11 x 12
Ti11y12 Ti11 y 12
Ti11z12 Ti11 z 12
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Fe11x7 Fe11 x 7
Fe11y7 Fe11 y 7
Fe11z7 Fe11 z 7
Fe11x8 Fe11 x 8
Fe11y8 Fe11 y 8
Fe11z8 Fe11 z 8
Fe11x9 Fe11 x 9
Fe11y9 Fe11 y 9
Fe11z9 Fe11 z 9
Fe11x10 Fe11 x 10
Fe11y10 Fe11 y 10
Fe11z10 Fe11 z 10
Fe11x11 Fe11 x 11
Fe11y11 Fe11 y 11
Fe11z11 Fe11 z 11
Fe11x12 Fe11 x 12
Fe11y12 Fe11 y 12
Fe11z12 Fe11 z 12
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Ti12x7 Ti12 x 7
Ti12y7 Ti12 y 7
Ti12z7 Ti12 z 7
Ti12x8 Ti12 x 8
Ti12y8 Ti12 y 8
Ti12z8 Ti12 z 8
Ti12x9 Ti12 x 9
Ti12y9 Ti12 y 9
Ti12z9 Ti12 z 9
Ti12x10 Ti12 x 10
Ti12y10 Ti12 y 10
Ti12z10 Ti12 z 10
Ti12x11 Ti12 x 11
Ti12y11 Ti12 y 11
Ti12z11 Ti12 z 11
Ti12x12 Ti12 x 12
Ti12y12 Ti12 y 12
Ti12z12 Ti12 z 12
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Fe12x7 Fe12 x 7
Fe12y7 Fe12 y 7
Fe12z7 Fe12 z 7
Fe12x8 Fe12 x 8
Fe12y8 Fe12 y 8
Fe12z8 Fe12 z 8
Fe12x9 Fe12 x 9
Fe12y9 Fe12 y 9
Fe12z9 Fe12 z 9
Fe12x10 Fe12 x 10
Fe12y10 Fe12 y 10
Fe12z10 Fe12 z 10
Fe12x11 Fe12 x 11
Fe12y11 Fe12 y 11
Fe12z11 Fe12 z 11
Fe12x12 Fe12 x 12
Fe12y12 Fe12 y 12
Fe12z12 Fe12 z 12
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti13x7 Ti13 x 7
Ti13y7 Ti13 y 7
Ti13z7 Ti13 z 7
Ti13x8 Ti13 x 8
Ti13y8 Ti13 y 8
Ti13z8 Ti13 z 8
Ti13x9 Ti13 x 9
Ti13y9 Ti13 y 9
Ti13z9 Ti13 z 9
Ti13x10 Ti13 x 10
Ti13y10 Ti13 y 10
Ti13z10 Ti13 z 10
Ti13x11 Ti13 x 11
Ti13y11 Ti13 y 11
Ti13z11 Ti13 z 11
Ti13x12 Ti13 x 12
Ti13y12 Ti13 y 12
Ti13z12 Ti13 z 12
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Fe13x7 Fe13 x 7
Fe13y7 Fe13 y 7
Fe13z7 Fe13 z 7
Fe13x8 Fe13 x 8
Fe13y8 Fe13 y 8
Fe13z8 Fe13 z 8
Fe13x9 Fe13 x 9
Fe13y9 Fe13 y 9
Fe13z9 Fe13 z 9
Fe13x10 Fe13 x 10
Fe13y10 Fe13 y 10
Fe13z10 Fe13 z 10
Fe13x11 Fe13 x 11
Fe13y11 Fe13 y 11
Fe13z11 Fe13 z 11
Fe13x12 Fe13 x 12
Fe13y12 Fe13 y 12
Fe13z12 Fe13 z 12
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Ti21x7 Ti21 x 7
Ti21y7 Ti21 y 7
Ti21z7 Ti21 z 7
Ti21x8 Ti21 x 8
Ti21y8 Ti21 y 8
Ti21z8 Ti21 z 8
Ti21x9 Ti21 x 9
Ti21y9 Ti21 y 9
Ti21z9 Ti21 z 9
Ti21x10 Ti21 x 10
Ti21y10 Ti21 y 10
Ti21z10 Ti21 z 10
Ti21x11 Ti21 x 11
Ti21y11 Ti21 y 11
Ti21z11 Ti21 z 11
Ti21x12 Ti21 x 12
Ti21y12 Ti21 y 12
Ti21z12 Ti21 z 12
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Fe21x7 Fe21 x 7
Fe21y7 Fe21 y 7
Fe21z7 Fe21 z 7
Fe21x8 Fe21 x 8
Fe21y8 Fe21 y 8
Fe21z8 Fe21 z 8
Fe21x9 Fe21 x 9
Fe21y9 Fe21 y 9
Fe21z9 Fe21 z 9
Fe21x10 Fe21 x 10
Fe21y10 Fe21 y 10
Fe21z10 Fe21 z 10
Fe21x11 Fe21 x 11
Fe21y11 Fe21 y 11
Fe21z11 Fe21 z 11
Fe21x12 Fe21 x 12
Fe21y12 Fe21 y 12
Fe21z12 Fe21 z 12
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Ti22x7 Ti22 x 7
Ti22y7 Ti22 y 7
Ti22z7 Ti22 z 7
Ti22x8 Ti22 x 8
Ti22y8 Ti22 y 8
Ti22z8 Ti22 z 8
Ti22x9 Ti22 x 9
Ti22y9 Ti22 y 9
Ti22z9 Ti22 z 9
Ti22x10 Ti22 x 10
Ti22y10 Ti22 y 10
Ti22z10 Ti22 z 10
Ti22x11 Ti22 x 11
Ti22y11 Ti22 y 11
Ti22z11 Ti22 z 11
Ti22x12 Ti22 x 12
Ti22y12 Ti22 y 12
Ti22z12 Ti22 z 12
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Fe22x7 Fe22 x 7
Fe22y7 Fe22 y 7
Fe22z7 Fe22 z 7
Fe22x8 Fe22 x 8
Fe22y8 Fe22 y 8
Fe22z8 Fe22 z 8
Fe22x9 Fe22 x 9
Fe22y9 Fe22 y 9
Fe22z9 Fe22 z 9
Fe22x10 Fe22 x 10
Fe22y10 Fe22 y 10
Fe22z10 Fe22 z 10
Fe22x11 Fe22 x 11
Fe22y11 Fe22 y 11
Fe22z11 Fe22 z 11
Fe22x12 Fe22 x 12
Fe22y12 Fe22 y 12
Fe22z12 Fe22 z 12
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Ti23x7 Ti23 x 7
Ti23y7 Ti23 y 7
Ti23z7 Ti23 z 7
Ti23x8 Ti23 x 8
Ti23y8 Ti23 y 8
Ti23z8 Ti23 z 8
Ti23x9 Ti23 x 9
Ti23y9 Ti23 y 9
Ti23z9 Ti23 z 9
Ti23x10 Ti23 x 10
Ti23y10 Ti23 y 10
Ti23z10 Ti23 z 10
Ti23x11 Ti23 x 11
Ti23y11 Ti23 y 11
Ti23z11 Ti23 z 11
Ti23x12 Ti23 x 12
Ti23y12 Ti23 y 12
Ti23z12 Ti23 z 12
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6
Fe23x7 Fe23 x 7
Fe23y7 Fe23 y 7
Fe23z7 Fe23 z 7
Fe23x8 Fe23 x 8
Fe23y8 Fe23 y 8
Fe23z8 Fe23 z 8
Fe23x9 Fe23 x 9
Fe23y9 Fe23 y 9
Fe23z9 Fe23 z 9
Fe23x10 Fe23 x 10
Fe23y10 Fe23 y 10
Fe23z10 Fe23 z 10
Fe23x11 Fe23 x 11
Fe23y11 Fe23 y 11
Fe23z11 Fe23 z 11
Fe23x12 Fe23 x 12
Fe23y12 Fe23 y 12
Fe23z12 Fe23 z 12

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0080(7)
Ti11y1 0 0.1427(4)
Ti11z1 0 -0.0589(5)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0005(3)
Ti11y6 0 0.0113(2)
Ti11z6 0 0.0219(2)
Ti11x7 0 0
Ti11y7 0 0
Ti11z7 0 0
Ti11x8 0 0
Ti11y8 0 0
Ti11z8 0 0
Ti11x9 0 0
Ti11y9 0 0
Ti11z9 0 0
Ti11x10 0 0
Ti11y10 0 0
Ti11z10 0 0
Ti11x11 0 0
Ti11y11 0 0
Ti11z11 0 0
Ti11x12 0 0.0018(2)
Ti11y12 0 -0.00830(16)
Ti11z12 0 -0.0121(4)
Fe11x1 0 -0.0080(7)
Fe11y1 0 0.1427(4)
Fe11z1 0 -0.0589(5)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0005(3)
Fe11y6 0 0.0113(2)
Fe11z6 0 0.0219(2)
Fe11x7 0 0
Fe11y7 0 0
Fe11z7 0 0
Fe11x8 0 0
Fe11y8 0 0
Fe11z8 0 0
Fe11x9 0 0
Fe11y9 0 0
Fe11z9 0 0
Fe11x10 0 0
Fe11y10 0 0
Fe11z10 0 0
Fe11x11 0 0
Fe11y11 0 0
Fe11z11 0 0
Fe11x12 0 0.0018(2)
Fe11y12 0 -0.00830(16)
Fe11z12 0 -0.0121(4)
Ti12x1 0 -0.0080(7)
Ti12y1 0 0.1427(4)
Ti12z1 0 -0.0589(5)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0005(3)
Ti12y6 0 0.0113(2)
Ti12z6 0 0.0219(2)
Ti12x7 0 0
Ti12y7 0 0
Ti12z7 0 0
Ti12x8 0 0
Ti12y8 0 0
Ti12z8 0 0
Ti12x9 0 0
Ti12y9 0 0
Ti12z9 0 0
Ti12x10 0 0
Ti12y10 0 0
Ti12z10 0 0
Ti12x11 0 0
Ti12y11 0 0
Ti12z11 0 0
Ti12x12 0 0.0018(2)
Ti12y12 0 -0.00830(16)
Ti12z12 0 -0.0121(4)
Fe12x1 0 -0.0080(7)
Fe12y1 0 0.1427(4)
Fe12z1 0 -0.0589(5)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0005(3)
Fe12y6 0 0.0113(2)
Fe12z6 0 0.0219(2)
Fe12x7 0 0
Fe12y7 0 0
Fe12z7 0 0
Fe12x8 0 0
Fe12y8 0 0
Fe12z8 0 0
Fe12x9 0 0
Fe12y9 0 0
Fe12z9 0 0
Fe12x10 0 0
Fe12y10 0 0
Fe12z10 0 0
Fe12x11 0 0
Fe12y11 0 0
Fe12z11 0 0
Fe12x12 0 0.0018(2)
Fe12y12 0 -0.00830(16)
Fe12z12 0 -0.0121(4)
Ti13x1 0 -0.0080(7)
Ti13y1 0 0.1427(4)
Ti13z1 0 -0.0589(5)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0005(3)
Ti13y6 0 0.0113(2)
Ti13z6 0 0.0219(2)
Ti13x7 0 0
Ti13y7 0 0
Ti13z7 0 0
Ti13x8 0 0
Ti13y8 0 0
Ti13z8 0 0
Ti13x9 0 0
Ti13y9 0 0
Ti13z9 0 0
Ti13x10 0 0
Ti13y10 0 0
Ti13z10 0 0
Ti13x11 0 0
Ti13y11 0 0
Ti13z11 0 0
Ti13x12 0 0.0018(2)
Ti13y12 0 -0.00830(16)
Ti13z12 0 -0.0121(4)
Fe13x1 0 -0.0080(7)
Fe13y1 0 0.1427(4)
Fe13z1 0 -0.0589(5)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0005(3)
Fe13y6 0 0.0113(2)
Fe13z6 0 0.0219(2)
Fe13x7 0 0
Fe13y7 0 0
Fe13z7 0 0
Fe13x8 0 0
Fe13y8 0 0
Fe13z8 0 0
Fe13x9 0 0
Fe13y9 0 0
Fe13z9 0 0
Fe13x10 0 0
Fe13y10 0 0
Fe13z10 0 0
Fe13x11 0 0
Fe13y11 0 0
Fe13z11 0 0
Fe13x12 0 0.0018(2)
Fe13y12 0 -0.00830(16)
Fe13z12 0 -0.0121(4)
Ti21x1 0 -0.0019(7)
Ti21y1 0 0.1560(4)
Ti21z1 0 -0.0630(5)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0019(3)
Ti21y6 0 0.0099(2)
Ti21z6 0 0.0219(2)
Ti21x7 0 0
Ti21y7 0 0
Ti21z7 0 0
Ti21x8 0 0
Ti21y8 0 0
Ti21z8 0 0
Ti21x9 0 0
Ti21y9 0 0
Ti21z9 0 0
Ti21x10 0 0
Ti21y10 0 0
Ti21z10 0 0
Ti21x11 0 0
Ti21y11 0 0
Ti21z11 0 0
Ti21x12 0 0.0035(2)
Ti21y12 0 -0.00903(15)
Ti21z12 0 -0.0116(4)
Fe21x1 0 -0.0019(7)
Fe21y1 0 0.1560(4)
Fe21z1 0 -0.0630(5)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0019(3)
Fe21y6 0 0.0099(2)
Fe21z6 0 0.0219(2)
Fe21x7 0 0
Fe21y7 0 0
Fe21z7 0 0
Fe21x8 0 0
Fe21y8 0 0
Fe21z8 0 0
Fe21x9 0 0
Fe21y9 0 0
Fe21z9 0 0
Fe21x10 0 0
Fe21y10 0 0
Fe21z10 0 0
Fe21x11 0 0
Fe21y11 0 0
Fe21z11 0 0
Fe21x12 0 0.0035(2)
Fe21y12 0 -0.00903(15)
Fe21z12 0 -0.0116(4)
Ti22x1 0 -0.0019(7)
Ti22y1 0 0.1560(4)
Ti22z1 0 -0.0630(5)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0019(3)
Ti22y6 0 0.0099(2)
Ti22z6 0 0.0219(2)
Ti22x7 0 0
Ti22y7 0 0
Ti22z7 0 0
Ti22x8 0 0
Ti22y8 0 0
Ti22z8 0 0
Ti22x9 0 0
Ti22y9 0 0
Ti22z9 0 0
Ti22x10 0 0
Ti22y10 0 0
Ti22z10 0 0
Ti22x11 0 0
Ti22y11 0 0
Ti22z11 0 0
Ti22x12 0 0.0035(2)
Ti22y12 0 -0.00903(15)
Ti22z12 0 -0.0116(4)
Fe22x1 0 -0.0019(7)
Fe22y1 0 0.1560(4)
Fe22z1 0 -0.0630(5)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0019(3)
Fe22y6 0 0.0099(2)
Fe22z6 0 0.0219(2)
Fe22x7 0 0
Fe22y7 0 0
Fe22z7 0 0
Fe22x8 0 0
Fe22y8 0 0
Fe22z8 0 0
Fe22x9 0 0
Fe22y9 0 0
Fe22z9 0 0
Fe22x10 0 0
Fe22y10 0 0
Fe22z10 0 0
Fe22x11 0 0
Fe22y11 0 0
Fe22z11 0 0
Fe22x12 0 0.0035(2)
Fe22y12 0 -0.00903(15)
Fe22z12 0 -0.0116(4)
Ti23x1 0 -0.0019(7)
Ti23y1 0 0.1560(4)
Ti23z1 0 -0.0630(5)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0019(3)
Ti23y6 0 0.0099(2)
Ti23z6 0 0.0219(2)
Ti23x7 0 0
Ti23y7 0 0
Ti23z7 0 0
Ti23x8 0 0
Ti23y8 0 0
Ti23z8 0 0
Ti23x9 0 0
Ti23y9 0 0
Ti23z9 0 0
Ti23x10 0 0
Ti23y10 0 0
Ti23z10 0 0
Ti23x11 0 0
Ti23y11 0 0
Ti23z11 0 0
Ti23x12 0 0.0035(2)
Ti23y12 0 -0.00903(15)
Ti23z12 0 -0.0116(4)
Fe23x1 0 -0.0019(7)
Fe23y1 0 0.1560(4)
Fe23z1 0 -0.0630(5)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0019(3)
Fe23y6 0 0.0099(2)
Fe23z6 0 0.0219(2)
Fe23x7 0 0
Fe23y7 0 0
Fe23z7 0 0
Fe23x8 0 0
Fe23y8 0 0
Fe23z8 0 0
Fe23x9 0 0
Fe23y9 0 0
Fe23z9 0 0
Fe23x10 0 0
Fe23y10 0 0
Fe23z10 0 0
Fe23x11 0 0
Fe23y11 0 0
Fe23z11 0 0
Fe23x12 0 0.0035(2)
Fe23y12 0 -0.00903(15)
Fe23z12 0 -0.0116(4)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 0.00013(9)
La1 y 1 1 0.03771(4)
La1 z 1 1 0.00063(5)
La1 x 1 2 0.00016(3)
La1 y 1 2 -0.00065(4)
La1 z 1 2 0.00059(4)
O1 x 4 1 -0.0005(5)
O1 y 4 1 0.0206(6)
O1 z 4 1 -0.0100(5)
O1 x 4 2 0.0001(3)
O1 y 4 2 0.0091(5)
O1 z 4 2 0.0039(6)
O1 x 4 3 0.0011(6)
O1 y 4 3 -0.0044(8)
O1 z 4 3 0.0060(8)
O1 x 4 4 0.0008(4)
O1 y 4 4 -0.0061(6)
O1 z 4 4 0.0001(6)
O1 x 4 5 -0.0013(8)
O1 y 4 5 0.0087(10)
O1 z 4 5 0.0031(10)
O1 x 4 6 0
O1 y 4 6 0
O1 z 4 6 0
O2 x 5 1 0.0022(3)
O2 y 5 1 0.0343(5)
O2 z 5 1 0.0013(4)
O2 x 5 2 -0.0083(3)
O2 y 5 2 -0.0042(5)
O2 z 5 2 0.0140(5)
O2 x 5 3 0.0058(4)
O2 y 5 3 -0.0051(5)
O2 z 5 3 -0.0069(5)
O2 x 5 4 0.0031(3)
O2 y 5 4 0.0082(6)
O2 z 5 4 -0.0032(5)
O2 x 5 5 -0.0075(4)
O2 y 5 5 0.0066(7)
O2 z 5 5 0.0032(6)
O2 x 5 6 0
O2 y 5 6 0
O2 z 5 6 0
O3 x 6 1 -0.0023(3)
O3 y 6 1 0.0366(5)
O3 z 6 1 0.0005(5)
O3 x 6 2 0.0064(3)
O3 y 6 2 0.0028(5)
O3 z 6 2 0.0158(5)
O3 x 6 3 -0.0064(4)
O3 y 6 3 -0.0011(5)
O3 z 6 3 -0.0069(5)
O3 x 6 4 -0.0013(3)
O3 y 6 4 0.0046(6)
O3 z 6 4 -0.0032(5)
O3 x 6 5 0.0065(4)
O3 y 6 5 0.0027(7)
O3 z 6 5 0.0035(6)
O3 x 6 6 0
O3 y 6 6 0
O3 z 6 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00032(6)
La1 U22 1 1 0.00027(7)
La1 U33 1 1 0.00068(9)
La1 U12 1 1 0.00018(9)
La1 U13 1 1 0.00001(7)
La1 U23 1 1 0.00015(10)
La1 U11 1 2 0.00054(7)
La1 U22 1 2 0.00075(7)
La1 U33 1 2 -0.00082(10)
La1 U12 1 2 -0.00008(10)
La1 U13 1 2 0.00030(15)
La1 U23 1 2 0.00018(8)
La1 U11 1 3 -0.00029(9)
La1 U22 1 3 0.00060(10)
La1 U33 1 3 -0.00021(13)
La1 U12 1 3 -0.00019(8)
La1 U13 1 3 -0.00006(10)
La1 U23 1 3 -0.00063(17)
La1 U11 1 4 0
La1 U22 1 4 0
La1 U33 1 4 0
La1 U12 1 4 0
La1 U13 1 4 0
La1 U23 1 4 0

n6_200K

Chemical data

Structural Formula Sum: Fe0.571 La3.429 O11.429 Ti2.858 [ Help ]

Formula weight: 827.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+3/4,x2+1/2,x3,x4+1/4
6 -x1,-x2+1/2,x3+1/2,-x4+1/2
7 -x1+3/4,-x2+1/2,-x3,-x4+3/4
8 x1+3/4,x2,-x3+1/2,x4+1/4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+3/4,-x2,x3+1/2,-x4+3/4
11 -x1+1/2,-x2,-x3,-x4
12 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8267(19) Å [ Help ]

b: 5.2714(16) Å [ Help ]

c: 5.5503(17) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.019(17) ° [ Help ]

Volume: 228.99(11) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.071429 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 200 K [ Help ]

μ: 18.927 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: SADABS (version2008/1) [ Help ]

Minimum transmission factor: 0.3409 [ Help ]

Maximum transmission factor: 0.7478 [ Help ]

Refinement details

Total nb. of reflections: 12184 [ Help ]

Nb. of observed reflections: 11268 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0635 [ Help ]

wR(obs): 0.0833 [ Help ]

R(all): 0.0691 [ Help ]

wR(all): 0.0841 [ Help ]

S(all): 3.29 [ Help ]

S(obs): 3.39 [ Help ]

Nb. of reflections: 12184 [ Help ]

Nb. of parameters: 161 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0059 [ Help ]

Δ/σ(mean): 0.0007 [ Help ]

Δρ(max): 20.11 e_Å-3 [ Help ]

Δρ(min): -4.91 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00024(3) -0.01818(4) 0.00275(4) Uani 0.00597(6) 16 0.1429 d ? ? ?
La2 La -0.00149(10) 0.29721(8) -0.08973(14) Uani 0.00646(9) 16 0.0357 d ? ? ?
La3 La -0.00275(10) -0.23131(10) 0.04733(15) Uani 0.01140(12) 16 0.0357 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.0044(2) 8 0.022(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.0044(2) 8 0.050(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.0044(2) 16 0.0269(10) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.0044(2) 16 0.0088(10) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.0044(2) 16 0.0345(9) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.0044(2) 16 0.0012(9) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.0040(2) 8 0.023(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.0040(2) 8 0.048(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.0040(2) 16 0.0268(10) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.0040(2) 16 0.0089(10) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.0040(2) 16 0.0331(9) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.0040(2) 16 0.0026(9) d ? ? ?
O1 O -0.0003(3) 0.0074(4) 0.5576(5) Uani 0.0084(5) 16 0.2143 d ? ? ?
O2 O 0.2247(3) 0.2141(5) 0.2101(4) Uani 0.0076(5) 16 0.25 d ? ? ?
O3 O 0.7765(3) 0.2076(5) 0.2059(4) Uani 0.0078(5) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00274(10) 0.01057(9) 0.00461(14) 0.00003(9) -0.00012(12) -0.00123(6)
La2 La 0.00204(13) 0.01371(15) 0.0036(2) -0.00043(18) -0.00059(17) -0.00175(13)
La3 La 0.00211(15) 0.02151(19) 0.0106(3) 0.0002(2) -0.00032(19) -0.00583(16)
Ti11 Ti 0.0030(3) 0.0080(3) 0.0021(4) -0.0029(5) -0.0004(5) 0.0001(2)
Fe11 Fe 0.0030(3) 0.0080(3) 0.0021(4) -0.0029(5) -0.0004(5) 0.0001(2)
Ti12 Ti 0.0030(3) 0.0080(3) 0.0021(4) -0.0029(5) -0.0004(5) 0.0001(2)
Fe12 Fe 0.0030(3) 0.0080(3) 0.0021(4) -0.0029(5) -0.0004(5) 0.0001(2)
Ti13 Ti 0.0030(3) 0.0080(3) 0.0021(4) -0.0029(5) -0.0004(5) 0.0001(2)
Fe13 Fe 0.0030(3) 0.0080(3) 0.0021(4) -0.0029(5) -0.0004(5) 0.0001(2)
Ti21 Ti 0.0028(3) 0.0075(2) 0.0016(4) -0.0029(5) -0.0004(5) 0.0006(2)
Fe21 Fe 0.0028(3) 0.0075(2) 0.0016(4) -0.0029(5) -0.0004(5) 0.0006(2)
Ti22 Ti 0.0028(3) 0.0075(2) 0.0016(4) -0.0029(5) -0.0004(5) 0.0006(2)
Fe22 Fe 0.0028(3) 0.0075(2) 0.0016(4) -0.0029(5) -0.0004(5) 0.0006(2)
Ti23 Ti 0.0028(3) 0.0075(2) 0.0016(4) -0.0029(5) -0.0004(5) 0.0006(2)
Fe23 Fe 0.0028(3) 0.0075(2) 0.0016(4) -0.0029(5) -0.0004(5) 0.0006(2)
O1 O 0.0002(8) 0.0158(9) 0.0092(12) -0.0001(8) 0.0003(6) -0.0005(7)
O2 O 0.0070(11) 0.0136(8) 0.0021(10) -0.0011(7) 0.0006(7) 0.0023(7)
O3 O 0.0067(10) 0.0135(8) 0.0033(10) 0.0002(7) 0.0011(7) 0.0022(7)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.142857 0.950000
2 0.110521 0.035714 0.950000
3 -0.105816 0.035714 0.950000
4 0.000000 0.214286 0.950000
5 0.000000 0.250000 0.950000
6 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.1429
La2 0.110521(6) 0.0357
La3 -0.105816(7) 0.0357
Ti11 0 0.0714
Fe11 0 0.0714
Ti12 0.0536 0.0357
Fe12 0.0536 0.0357
Ti13 0.0893 0.0357
Fe13 0.0893 0.0357
Ti21 0 0.0714
Fe21 0 0.0714
Ti22 0.0536 0.0357
Fe22 0.0536 0.0357
Ti23 0.0893 0.0357
Fe23 0.0893 0.0357
O1 0 0.2143
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Ti11x7 Ti11 x 7
Ti11y7 Ti11 y 7
Ti11z7 Ti11 z 7
Ti11x8 Ti11 x 8
Ti11y8 Ti11 y 8
Ti11z8 Ti11 z 8
Ti11x9 Ti11 x 9
Ti11y9 Ti11 y 9
Ti11z9 Ti11 z 9
Ti11x10 Ti11 x 10
Ti11y10 Ti11 y 10
Ti11z10 Ti11 z 10
Ti11x11 Ti11 x 11
Ti11y11 Ti11 y 11
Ti11z11 Ti11 z 11
Ti11x12 Ti11 x 12
Ti11y12 Ti11 y 12
Ti11z12 Ti11 z 12
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Fe11x7 Fe11 x 7
Fe11y7 Fe11 y 7
Fe11z7 Fe11 z 7
Fe11x8 Fe11 x 8
Fe11y8 Fe11 y 8
Fe11z8 Fe11 z 8
Fe11x9 Fe11 x 9
Fe11y9 Fe11 y 9
Fe11z9 Fe11 z 9
Fe11x10 Fe11 x 10
Fe11y10 Fe11 y 10
Fe11z10 Fe11 z 10
Fe11x11 Fe11 x 11
Fe11y11 Fe11 y 11
Fe11z11 Fe11 z 11
Fe11x12 Fe11 x 12
Fe11y12 Fe11 y 12
Fe11z12 Fe11 z 12
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Ti12x7 Ti12 x 7
Ti12y7 Ti12 y 7
Ti12z7 Ti12 z 7
Ti12x8 Ti12 x 8
Ti12y8 Ti12 y 8
Ti12z8 Ti12 z 8
Ti12x9 Ti12 x 9
Ti12y9 Ti12 y 9
Ti12z9 Ti12 z 9
Ti12x10 Ti12 x 10
Ti12y10 Ti12 y 10
Ti12z10 Ti12 z 10
Ti12x11 Ti12 x 11
Ti12y11 Ti12 y 11
Ti12z11 Ti12 z 11
Ti12x12 Ti12 x 12
Ti12y12 Ti12 y 12
Ti12z12 Ti12 z 12
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Fe12x7 Fe12 x 7
Fe12y7 Fe12 y 7
Fe12z7 Fe12 z 7
Fe12x8 Fe12 x 8
Fe12y8 Fe12 y 8
Fe12z8 Fe12 z 8
Fe12x9 Fe12 x 9
Fe12y9 Fe12 y 9
Fe12z9 Fe12 z 9
Fe12x10 Fe12 x 10
Fe12y10 Fe12 y 10
Fe12z10 Fe12 z 10
Fe12x11 Fe12 x 11
Fe12y11 Fe12 y 11
Fe12z11 Fe12 z 11
Fe12x12 Fe12 x 12
Fe12y12 Fe12 y 12
Fe12z12 Fe12 z 12
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti13x7 Ti13 x 7
Ti13y7 Ti13 y 7
Ti13z7 Ti13 z 7
Ti13x8 Ti13 x 8
Ti13y8 Ti13 y 8
Ti13z8 Ti13 z 8
Ti13x9 Ti13 x 9
Ti13y9 Ti13 y 9
Ti13z9 Ti13 z 9
Ti13x10 Ti13 x 10
Ti13y10 Ti13 y 10
Ti13z10 Ti13 z 10
Ti13x11 Ti13 x 11
Ti13y11 Ti13 y 11
Ti13z11 Ti13 z 11
Ti13x12 Ti13 x 12
Ti13y12 Ti13 y 12
Ti13z12 Ti13 z 12
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Fe13x7 Fe13 x 7
Fe13y7 Fe13 y 7
Fe13z7 Fe13 z 7
Fe13x8 Fe13 x 8
Fe13y8 Fe13 y 8
Fe13z8 Fe13 z 8
Fe13x9 Fe13 x 9
Fe13y9 Fe13 y 9
Fe13z9 Fe13 z 9
Fe13x10 Fe13 x 10
Fe13y10 Fe13 y 10
Fe13z10 Fe13 z 10
Fe13x11 Fe13 x 11
Fe13y11 Fe13 y 11
Fe13z11 Fe13 z 11
Fe13x12 Fe13 x 12
Fe13y12 Fe13 y 12
Fe13z12 Fe13 z 12
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Ti21x7 Ti21 x 7
Ti21y7 Ti21 y 7
Ti21z7 Ti21 z 7
Ti21x8 Ti21 x 8
Ti21y8 Ti21 y 8
Ti21z8 Ti21 z 8
Ti21x9 Ti21 x 9
Ti21y9 Ti21 y 9
Ti21z9 Ti21 z 9
Ti21x10 Ti21 x 10
Ti21y10 Ti21 y 10
Ti21z10 Ti21 z 10
Ti21x11 Ti21 x 11
Ti21y11 Ti21 y 11
Ti21z11 Ti21 z 11
Ti21x12 Ti21 x 12
Ti21y12 Ti21 y 12
Ti21z12 Ti21 z 12
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Fe21x7 Fe21 x 7
Fe21y7 Fe21 y 7
Fe21z7 Fe21 z 7
Fe21x8 Fe21 x 8
Fe21y8 Fe21 y 8
Fe21z8 Fe21 z 8
Fe21x9 Fe21 x 9
Fe21y9 Fe21 y 9
Fe21z9 Fe21 z 9
Fe21x10 Fe21 x 10
Fe21y10 Fe21 y 10
Fe21z10 Fe21 z 10
Fe21x11 Fe21 x 11
Fe21y11 Fe21 y 11
Fe21z11 Fe21 z 11
Fe21x12 Fe21 x 12
Fe21y12 Fe21 y 12
Fe21z12 Fe21 z 12
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Ti22x7 Ti22 x 7
Ti22y7 Ti22 y 7
Ti22z7 Ti22 z 7
Ti22x8 Ti22 x 8
Ti22y8 Ti22 y 8
Ti22z8 Ti22 z 8
Ti22x9 Ti22 x 9
Ti22y9 Ti22 y 9
Ti22z9 Ti22 z 9
Ti22x10 Ti22 x 10
Ti22y10 Ti22 y 10
Ti22z10 Ti22 z 10
Ti22x11 Ti22 x 11
Ti22y11 Ti22 y 11
Ti22z11 Ti22 z 11
Ti22x12 Ti22 x 12
Ti22y12 Ti22 y 12
Ti22z12 Ti22 z 12
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Fe22x7 Fe22 x 7
Fe22y7 Fe22 y 7
Fe22z7 Fe22 z 7
Fe22x8 Fe22 x 8
Fe22y8 Fe22 y 8
Fe22z8 Fe22 z 8
Fe22x9 Fe22 x 9
Fe22y9 Fe22 y 9
Fe22z9 Fe22 z 9
Fe22x10 Fe22 x 10
Fe22y10 Fe22 y 10
Fe22z10 Fe22 z 10
Fe22x11 Fe22 x 11
Fe22y11 Fe22 y 11
Fe22z11 Fe22 z 11
Fe22x12 Fe22 x 12
Fe22y12 Fe22 y 12
Fe22z12 Fe22 z 12
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Ti23x7 Ti23 x 7
Ti23y7 Ti23 y 7
Ti23z7 Ti23 z 7
Ti23x8 Ti23 x 8
Ti23y8 Ti23 y 8
Ti23z8 Ti23 z 8
Ti23x9 Ti23 x 9
Ti23y9 Ti23 y 9
Ti23z9 Ti23 z 9
Ti23x10 Ti23 x 10
Ti23y10 Ti23 y 10
Ti23z10 Ti23 z 10
Ti23x11 Ti23 x 11
Ti23y11 Ti23 y 11
Ti23z11 Ti23 z 11
Ti23x12 Ti23 x 12
Ti23y12 Ti23 y 12
Ti23z12 Ti23 z 12
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6
Fe23x7 Fe23 x 7
Fe23y7 Fe23 y 7
Fe23z7 Fe23 z 7
Fe23x8 Fe23 x 8
Fe23y8 Fe23 y 8
Fe23z8 Fe23 z 8
Fe23x9 Fe23 x 9
Fe23y9 Fe23 y 9
Fe23z9 Fe23 z 9
Fe23x10 Fe23 x 10
Fe23y10 Fe23 y 10
Fe23z10 Fe23 z 10
Fe23x11 Fe23 x 11
Fe23y11 Fe23 y 11
Fe23z11 Fe23 z 11
Fe23x12 Fe23 x 12
Fe23y12 Fe23 y 12
Fe23z12 Fe23 z 12

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0071(7)
Ti11y1 0 0.1430(4)
Ti11z1 0 -0.0598(5)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0008(4)
Ti11y6 0 0.0109(2)
Ti11z6 0 0.0222(2)
Ti11x7 0 0
Ti11y7 0 0
Ti11z7 0 0
Ti11x8 0 0
Ti11y8 0 0
Ti11z8 0 0
Ti11x9 0 0
Ti11y9 0 0
Ti11z9 0 0
Ti11x10 0 0
Ti11y10 0 0
Ti11z10 0 0
Ti11x11 0 0
Ti11y11 0 0
Ti11z11 0 0
Ti11x12 0 0.0013(2)
Ti11y12 0 -0.00808(15)
Ti11z12 0 -0.0122(4)
Fe11x1 0 -0.0071(7)
Fe11y1 0 0.1430(4)
Fe11z1 0 -0.0598(5)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0008(4)
Fe11y6 0 0.0109(2)
Fe11z6 0 0.0222(2)
Fe11x7 0 0
Fe11y7 0 0
Fe11z7 0 0
Fe11x8 0 0
Fe11y8 0 0
Fe11z8 0 0
Fe11x9 0 0
Fe11y9 0 0
Fe11z9 0 0
Fe11x10 0 0
Fe11y10 0 0
Fe11z10 0 0
Fe11x11 0 0
Fe11y11 0 0
Fe11z11 0 0
Fe11x12 0 0.0013(2)
Fe11y12 0 -0.00808(15)
Fe11z12 0 -0.0122(4)
Ti12x1 0 -0.0071(7)
Ti12y1 0 0.1430(4)
Ti12z1 0 -0.0598(5)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0008(4)
Ti12y6 0 0.0109(2)
Ti12z6 0 0.0222(2)
Ti12x7 0 0
Ti12y7 0 0
Ti12z7 0 0
Ti12x8 0 0
Ti12y8 0 0
Ti12z8 0 0
Ti12x9 0 0
Ti12y9 0 0
Ti12z9 0 0
Ti12x10 0 0
Ti12y10 0 0
Ti12z10 0 0
Ti12x11 0 0
Ti12y11 0 0
Ti12z11 0 0
Ti12x12 0 0.0013(2)
Ti12y12 0 -0.00808(15)
Ti12z12 0 -0.0122(4)
Fe12x1 0 -0.0071(7)
Fe12y1 0 0.1430(4)
Fe12z1 0 -0.0598(5)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0008(4)
Fe12y6 0 0.0109(2)
Fe12z6 0 0.0222(2)
Fe12x7 0 0
Fe12y7 0 0
Fe12z7 0 0
Fe12x8 0 0
Fe12y8 0 0
Fe12z8 0 0
Fe12x9 0 0
Fe12y9 0 0
Fe12z9 0 0
Fe12x10 0 0
Fe12y10 0 0
Fe12z10 0 0
Fe12x11 0 0
Fe12y11 0 0
Fe12z11 0 0
Fe12x12 0 0.0013(2)
Fe12y12 0 -0.00808(15)
Fe12z12 0 -0.0122(4)
Ti13x1 0 -0.0071(7)
Ti13y1 0 0.1430(4)
Ti13z1 0 -0.0598(5)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0008(4)
Ti13y6 0 0.0109(2)
Ti13z6 0 0.0222(2)
Ti13x7 0 0
Ti13y7 0 0
Ti13z7 0 0
Ti13x8 0 0
Ti13y8 0 0
Ti13z8 0 0
Ti13x9 0 0
Ti13y9 0 0
Ti13z9 0 0
Ti13x10 0 0
Ti13y10 0 0
Ti13z10 0 0
Ti13x11 0 0
Ti13y11 0 0
Ti13z11 0 0
Ti13x12 0 0.0013(2)
Ti13y12 0 -0.00808(15)
Ti13z12 0 -0.0122(4)
Fe13x1 0 -0.0071(7)
Fe13y1 0 0.1430(4)
Fe13z1 0 -0.0598(5)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0008(4)
Fe13y6 0 0.0109(2)
Fe13z6 0 0.0222(2)
Fe13x7 0 0
Fe13y7 0 0
Fe13z7 0 0
Fe13x8 0 0
Fe13y8 0 0
Fe13z8 0 0
Fe13x9 0 0
Fe13y9 0 0
Fe13z9 0 0
Fe13x10 0 0
Fe13y10 0 0
Fe13z10 0 0
Fe13x11 0 0
Fe13y11 0 0
Fe13z11 0 0
Fe13x12 0 0.0013(2)
Fe13y12 0 -0.00808(15)
Fe13z12 0 -0.0122(4)
Ti21x1 0 -0.0014(7)
Ti21y1 0 0.1561(4)
Ti21z1 0 -0.0639(5)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0016(3)
Ti21y6 0 0.00968(20)
Ti21z6 0 0.0220(2)
Ti21x7 0 0
Ti21y7 0 0
Ti21z7 0 0
Ti21x8 0 0
Ti21y8 0 0
Ti21z8 0 0
Ti21x9 0 0
Ti21y9 0 0
Ti21z9 0 0
Ti21x10 0 0
Ti21y10 0 0
Ti21z10 0 0
Ti21x11 0 0
Ti21y11 0 0
Ti21z11 0 0
Ti21x12 0 0.0031(2)
Ti21y12 0 -0.00886(15)
Ti21z12 0 -0.0119(3)
Fe21x1 0 -0.0014(7)
Fe21y1 0 0.1561(4)
Fe21z1 0 -0.0639(5)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0016(3)
Fe21y6 0 0.00968(20)
Fe21z6 0 0.0220(2)
Fe21x7 0 0
Fe21y7 0 0
Fe21z7 0 0
Fe21x8 0 0
Fe21y8 0 0
Fe21z8 0 0
Fe21x9 0 0
Fe21y9 0 0
Fe21z9 0 0
Fe21x10 0 0
Fe21y10 0 0
Fe21z10 0 0
Fe21x11 0 0
Fe21y11 0 0
Fe21z11 0 0
Fe21x12 0 0.0031(2)
Fe21y12 0 -0.00886(15)
Fe21z12 0 -0.0119(3)
Ti22x1 0 -0.0014(7)
Ti22y1 0 0.1561(4)
Ti22z1 0 -0.0639(5)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0016(3)
Ti22y6 0 0.00968(20)
Ti22z6 0 0.0220(2)
Ti22x7 0 0
Ti22y7 0 0
Ti22z7 0 0
Ti22x8 0 0
Ti22y8 0 0
Ti22z8 0 0
Ti22x9 0 0
Ti22y9 0 0
Ti22z9 0 0
Ti22x10 0 0
Ti22y10 0 0
Ti22z10 0 0
Ti22x11 0 0
Ti22y11 0 0
Ti22z11 0 0
Ti22x12 0 0.0031(2)
Ti22y12 0 -0.00886(15)
Ti22z12 0 -0.0119(3)
Fe22x1 0 -0.0014(7)
Fe22y1 0 0.1561(4)
Fe22z1 0 -0.0639(5)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0016(3)
Fe22y6 0 0.00968(20)
Fe22z6 0 0.0220(2)
Fe22x7 0 0
Fe22y7 0 0
Fe22z7 0 0
Fe22x8 0 0
Fe22y8 0 0
Fe22z8 0 0
Fe22x9 0 0
Fe22y9 0 0
Fe22z9 0 0
Fe22x10 0 0
Fe22y10 0 0
Fe22z10 0 0
Fe22x11 0 0
Fe22y11 0 0
Fe22z11 0 0
Fe22x12 0 0.0031(2)
Fe22y12 0 -0.00886(15)
Fe22z12 0 -0.0119(3)
Ti23x1 0 -0.0014(7)
Ti23y1 0 0.1561(4)
Ti23z1 0 -0.0639(5)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0016(3)
Ti23y6 0 0.00968(20)
Ti23z6 0 0.0220(2)
Ti23x7 0 0
Ti23y7 0 0
Ti23z7 0 0
Ti23x8 0 0
Ti23y8 0 0
Ti23z8 0 0
Ti23x9 0 0
Ti23y9 0 0
Ti23z9 0 0
Ti23x10 0 0
Ti23y10 0 0
Ti23z10 0 0
Ti23x11 0 0
Ti23y11 0 0
Ti23z11 0 0
Ti23x12 0 0.0031(2)
Ti23y12 0 -0.00886(15)
Ti23z12 0 -0.0119(3)
Fe23x1 0 -0.0014(7)
Fe23y1 0 0.1561(4)
Fe23z1 0 -0.0639(5)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0016(3)
Fe23y6 0 0.00968(20)
Fe23z6 0 0.0220(2)
Fe23x7 0 0
Fe23y7 0 0
Fe23z7 0 0
Fe23x8 0 0
Fe23y8 0 0
Fe23z8 0 0
Fe23x9 0 0
Fe23y9 0 0
Fe23z9 0 0
Fe23x10 0 0
Fe23y10 0 0
Fe23z10 0 0
Fe23x11 0 0
Fe23y11 0 0
Fe23z11 0 0
Fe23x12 0 0.0031(2)
Fe23y12 0 -0.00886(15)
Fe23z12 0 -0.0119(3)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 0.00016(9)
La1 y 1 1 0.03782(4)
La1 z 1 1 0.00057(6)
La1 x 1 2 0.00016(3)
La1 y 1 2 -0.00065(4)
La1 z 1 2 0.00054(4)
O1 x 4 1 -0.0004(5)
O1 y 4 1 0.0206(6)
O1 z 4 1 -0.0095(5)
O1 x 4 2 0.0005(3)
O1 y 4 2 0.0087(5)
O1 z 4 2 0.0042(6)
O1 x 4 3 0.0012(7)
O1 y 4 3 -0.0038(8)
O1 z 4 3 0.0050(8)
O1 x 4 4 0.0004(4)
O1 y 4 4 -0.0064(6)
O1 z 4 4 -0.0008(6)
O1 x 4 5 -0.0011(8)
O1 y 4 5 0.0071(10)
O1 z 4 5 0.0039(10)
O1 x 4 6 0
O1 y 4 6 0
O1 z 4 6 0
O2 x 5 1 0.0019(3)
O2 y 5 1 0.0348(5)
O2 z 5 1 0.0016(4)
O2 x 5 2 -0.0083(3)
O2 y 5 2 -0.0044(4)
O2 z 5 2 0.0137(5)
O2 x 5 3 0.0056(4)
O2 y 5 3 -0.0049(5)
O2 z 5 3 -0.0064(5)
O2 x 5 4 0.0029(3)
O2 y 5 4 0.0083(5)
O2 z 5 4 -0.0033(5)
O2 x 5 5 -0.0073(4)
O2 y 5 5 0.0070(6)
O2 z 5 5 0.0031(6)
O2 x 5 6 0
O2 y 5 6 0
O2 z 5 6 0
O3 x 6 1 -0.0024(3)
O3 y 6 1 0.0371(5)
O3 z 6 1 0.0011(4)
O3 x 6 2 0.0063(3)
O3 y 6 2 0.0024(5)
O3 z 6 2 0.0164(5)
O3 x 6 3 -0.0059(4)
O3 y 6 3 -0.0021(5)
O3 z 6 3 -0.0069(5)
O3 x 6 4 -0.0016(3)
O3 y 6 4 0.0049(5)
O3 z 6 4 -0.0035(5)
O3 x 6 5 0.0067(4)
O3 y 6 5 0.0032(6)
O3 z 6 5 0.0032(6)
O3 x 6 6 0
O3 y 6 6 0
O3 z 6 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00030(6)
La1 U22 1 1 0.00024(7)
La1 U33 1 1 0.00087(9)
La1 U12 1 1 0.00018(9)
La1 U13 1 1 0.00001(6)
La1 U23 1 1 0.00012(10)
La1 U11 1 2 0.00057(7)
La1 U22 1 2 0.00078(7)
La1 U33 1 2 -0.00089(10)
La1 U12 1 2 -0.00010(10)
La1 U13 1 2 0.00026(15)
La1 U23 1 2 0.00024(8)
La1 U11 1 3 -0.00021(9)
La1 U22 1 3 0.00073(10)
La1 U33 1 3 -0.00026(13)
La1 U12 1 3 -0.00011(8)
La1 U13 1 3 -0.00010(9)
La1 U23 1 3 -0.00062(17)
La1 U11 1 4 0
La1 U22 1 4 0
La1 U33 1 4 0
La1 U12 1 4 0
La1 U13 1 4 0
La1 U23 1 4 0

n6_250K

Chemical data

Structural Formula Sum: Fe0.571 La3.429 O11.429 Ti2.858 [ Help ]

Formula weight: 827.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+3/4,x2+1/2,x3,x4+1/4
6 -x1,-x2+1/2,x3+1/2,-x4+1/2
7 -x1+3/4,-x2+1/2,-x3,-x4+3/4
8 x1+3/4,x2,-x3+1/2,x4+1/4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+3/4,-x2,x3+1/2,-x4+3/4
11 -x1+1/2,-x2,-x3,-x4
12 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8302(19) Å [ Help ]

b: 5.2737(16) Å [ Help ]

c: 5.5518(18) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.001(18) ° [ Help ]

Volume: 229.26(12) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.071429 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 250 K [ Help ]

μ: 18.905 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: SADABS (version2008/1) [ Help ]

Minimum transmission factor: 0.3434 [ Help ]

Maximum transmission factor: 0.7477 [ Help ]

Refinement details

Total nb. of reflections: 12311 [ Help ]

Nb. of observed reflections: 11385 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0625 [ Help ]

wR(obs): 0.0821 [ Help ]

R(all): 0.0677 [ Help ]

wR(all): 0.0829 [ Help ]

S(all): 3.22 [ Help ]

S(obs): 3.32 [ Help ]

Nb. of reflections: 12311 [ Help ]

Nb. of parameters: 161 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0027 [ Help ]

Δ/σ(mean): 0.0004 [ Help ]

Δρ(max): 18.95 e_Å-3 [ Help ]

Δρ(min): -4.56 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00026(2) -0.01780(4) 0.00263(4) Uani 0.00683(6) 16 0.1429 d ? ? ?
La2 La -0.00144(10) 0.29660(8) -0.08968(13) Uani 0.00742(9) 16 0.0357 d ? ? ?
La3 La -0.00272(10) -0.23236(10) 0.04847(14) Uani 0.01283(12) 16 0.0357 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00481(19) 8 0.023(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00481(19) 8 0.049(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00481(19) 16 0.0270(10) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00481(19) 16 0.0087(10) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00481(19) 16 0.0344(9) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00481(19) 16 0.0013(9) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00458(19) 8 0.023(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00458(19) 8 0.049(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00458(19) 16 0.0268(10) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00458(19) 16 0.0089(10) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00458(19) 16 0.0333(9) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00458(19) 16 0.0024(9) d ? ? ?
O1 O -0.0003(3) 0.0068(4) 0.5569(5) Uani 0.0093(5) 16 0.2143 d ? ? ?
O2 O 0.2251(3) 0.2143(5) 0.2101(4) Uani 0.0085(5) 16 0.25 d ? ? ?
O3 O 0.7762(3) 0.2078(4) 0.2057(4) Uani 0.0081(5) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00348(10) 0.01109(8) 0.00590(13) 0.00025(9) -0.00016(12) -0.00136(6)
La2 La 0.00265(13) 0.01445(15) 0.00517(19) -0.00051(18) -0.00054(16) -0.00186(13)
La3 La 0.00273(15) 0.0237(2) 0.0121(3) 0.0004(2) -0.00048(19) -0.00631(16)
Ti11 Ti 0.0037(3) 0.0081(2) 0.0026(4) -0.0026(5) -0.0001(4) -0.00023(19)
Fe11 Fe 0.0037(3) 0.0081(2) 0.0026(4) -0.0026(5) -0.0001(4) -0.00023(19)
Ti12 Ti 0.0037(3) 0.0081(2) 0.0026(4) -0.0026(5) -0.0001(4) -0.00023(19)
Fe12 Fe 0.0037(3) 0.0081(2) 0.0026(4) -0.0026(5) -0.0001(4) -0.00023(19)
Ti13 Ti 0.0037(3) 0.0081(2) 0.0026(4) -0.0026(5) -0.0001(4) -0.00023(19)
Fe13 Fe 0.0037(3) 0.0081(2) 0.0026(4) -0.0026(5) -0.0001(4) -0.00023(19)
Ti21 Ti 0.0036(3) 0.0077(2) 0.0025(4) -0.0026(5) 0.0000(4) 0.00059(19)
Fe21 Fe 0.0036(3) 0.0077(2) 0.0025(4) -0.0026(5) 0.0000(4) 0.00059(19)
Ti22 Ti 0.0036(3) 0.0077(2) 0.0025(4) -0.0026(5) 0.0000(4) 0.00059(19)
Fe22 Fe 0.0036(3) 0.0077(2) 0.0025(4) -0.0026(5) 0.0000(4) 0.00059(19)
Ti23 Ti 0.0036(3) 0.0077(2) 0.0025(4) -0.0026(5) 0.0000(4) 0.00059(19)
Fe23 Fe 0.0036(3) 0.0077(2) 0.0025(4) -0.0026(5) 0.0000(4) 0.00059(19)
O1 O 0.0004(8) 0.0169(8) 0.0105(11) 0.0013(8) -0.0006(6) 0.0003(7)
O2 O 0.0083(10) 0.0145(8) 0.0028(9) -0.0005(7) 0.0000(7) 0.0026(7)
O3 O 0.0074(10) 0.0138(8) 0.0031(9) 0.0008(7) 0.0010(6) 0.0026(6)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.142857 0.950000
2 0.110477 0.035714 0.950000
3 -0.105891 0.035714 0.950000
4 0.000000 0.214286 0.950000
5 0.000000 0.250000 0.950000
6 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.1429
La2 0.110477(6) 0.0357
La3 -0.105891(7) 0.0357
Ti11 0 0.0714
Fe11 0 0.0714
Ti12 0.0536 0.0357
Fe12 0.0536 0.0357
Ti13 0.0893 0.0357
Fe13 0.0893 0.0357
Ti21 0 0.0714
Fe21 0 0.0714
Ti22 0.0536 0.0357
Fe22 0.0536 0.0357
Ti23 0.0893 0.0357
Fe23 0.0893 0.0357
O1 0 0.2143
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Ti11x7 Ti11 x 7
Ti11y7 Ti11 y 7
Ti11z7 Ti11 z 7
Ti11x8 Ti11 x 8
Ti11y8 Ti11 y 8
Ti11z8 Ti11 z 8
Ti11x9 Ti11 x 9
Ti11y9 Ti11 y 9
Ti11z9 Ti11 z 9
Ti11x10 Ti11 x 10
Ti11y10 Ti11 y 10
Ti11z10 Ti11 z 10
Ti11x11 Ti11 x 11
Ti11y11 Ti11 y 11
Ti11z11 Ti11 z 11
Ti11x12 Ti11 x 12
Ti11y12 Ti11 y 12
Ti11z12 Ti11 z 12
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Fe11x7 Fe11 x 7
Fe11y7 Fe11 y 7
Fe11z7 Fe11 z 7
Fe11x8 Fe11 x 8
Fe11y8 Fe11 y 8
Fe11z8 Fe11 z 8
Fe11x9 Fe11 x 9
Fe11y9 Fe11 y 9
Fe11z9 Fe11 z 9
Fe11x10 Fe11 x 10
Fe11y10 Fe11 y 10
Fe11z10 Fe11 z 10
Fe11x11 Fe11 x 11
Fe11y11 Fe11 y 11
Fe11z11 Fe11 z 11
Fe11x12 Fe11 x 12
Fe11y12 Fe11 y 12
Fe11z12 Fe11 z 12
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Ti12x7 Ti12 x 7
Ti12y7 Ti12 y 7
Ti12z7 Ti12 z 7
Ti12x8 Ti12 x 8
Ti12y8 Ti12 y 8
Ti12z8 Ti12 z 8
Ti12x9 Ti12 x 9
Ti12y9 Ti12 y 9
Ti12z9 Ti12 z 9
Ti12x10 Ti12 x 10
Ti12y10 Ti12 y 10
Ti12z10 Ti12 z 10
Ti12x11 Ti12 x 11
Ti12y11 Ti12 y 11
Ti12z11 Ti12 z 11
Ti12x12 Ti12 x 12
Ti12y12 Ti12 y 12
Ti12z12 Ti12 z 12
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Fe12x7 Fe12 x 7
Fe12y7 Fe12 y 7
Fe12z7 Fe12 z 7
Fe12x8 Fe12 x 8
Fe12y8 Fe12 y 8
Fe12z8 Fe12 z 8
Fe12x9 Fe12 x 9
Fe12y9 Fe12 y 9
Fe12z9 Fe12 z 9
Fe12x10 Fe12 x 10
Fe12y10 Fe12 y 10
Fe12z10 Fe12 z 10
Fe12x11 Fe12 x 11
Fe12y11 Fe12 y 11
Fe12z11 Fe12 z 11
Fe12x12 Fe12 x 12
Fe12y12 Fe12 y 12
Fe12z12 Fe12 z 12
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti13x7 Ti13 x 7
Ti13y7 Ti13 y 7
Ti13z7 Ti13 z 7
Ti13x8 Ti13 x 8
Ti13y8 Ti13 y 8
Ti13z8 Ti13 z 8
Ti13x9 Ti13 x 9
Ti13y9 Ti13 y 9
Ti13z9 Ti13 z 9
Ti13x10 Ti13 x 10
Ti13y10 Ti13 y 10
Ti13z10 Ti13 z 10
Ti13x11 Ti13 x 11
Ti13y11 Ti13 y 11
Ti13z11 Ti13 z 11
Ti13x12 Ti13 x 12
Ti13y12 Ti13 y 12
Ti13z12 Ti13 z 12
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Fe13x7 Fe13 x 7
Fe13y7 Fe13 y 7
Fe13z7 Fe13 z 7
Fe13x8 Fe13 x 8
Fe13y8 Fe13 y 8
Fe13z8 Fe13 z 8
Fe13x9 Fe13 x 9
Fe13y9 Fe13 y 9
Fe13z9 Fe13 z 9
Fe13x10 Fe13 x 10
Fe13y10 Fe13 y 10
Fe13z10 Fe13 z 10
Fe13x11 Fe13 x 11
Fe13y11 Fe13 y 11
Fe13z11 Fe13 z 11
Fe13x12 Fe13 x 12
Fe13y12 Fe13 y 12
Fe13z12 Fe13 z 12
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Ti21x7 Ti21 x 7
Ti21y7 Ti21 y 7
Ti21z7 Ti21 z 7
Ti21x8 Ti21 x 8
Ti21y8 Ti21 y 8
Ti21z8 Ti21 z 8
Ti21x9 Ti21 x 9
Ti21y9 Ti21 y 9
Ti21z9 Ti21 z 9
Ti21x10 Ti21 x 10
Ti21y10 Ti21 y 10
Ti21z10 Ti21 z 10
Ti21x11 Ti21 x 11
Ti21y11 Ti21 y 11
Ti21z11 Ti21 z 11
Ti21x12 Ti21 x 12
Ti21y12 Ti21 y 12
Ti21z12 Ti21 z 12
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Fe21x7 Fe21 x 7
Fe21y7 Fe21 y 7
Fe21z7 Fe21 z 7
Fe21x8 Fe21 x 8
Fe21y8 Fe21 y 8
Fe21z8 Fe21 z 8
Fe21x9 Fe21 x 9
Fe21y9 Fe21 y 9
Fe21z9 Fe21 z 9
Fe21x10 Fe21 x 10
Fe21y10 Fe21 y 10
Fe21z10 Fe21 z 10
Fe21x11 Fe21 x 11
Fe21y11 Fe21 y 11
Fe21z11 Fe21 z 11
Fe21x12 Fe21 x 12
Fe21y12 Fe21 y 12
Fe21z12 Fe21 z 12
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Ti22x7 Ti22 x 7
Ti22y7 Ti22 y 7
Ti22z7 Ti22 z 7
Ti22x8 Ti22 x 8
Ti22y8 Ti22 y 8
Ti22z8 Ti22 z 8
Ti22x9 Ti22 x 9
Ti22y9 Ti22 y 9
Ti22z9 Ti22 z 9
Ti22x10 Ti22 x 10
Ti22y10 Ti22 y 10
Ti22z10 Ti22 z 10
Ti22x11 Ti22 x 11
Ti22y11 Ti22 y 11
Ti22z11 Ti22 z 11
Ti22x12 Ti22 x 12
Ti22y12 Ti22 y 12
Ti22z12 Ti22 z 12
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Fe22x7 Fe22 x 7
Fe22y7 Fe22 y 7
Fe22z7 Fe22 z 7
Fe22x8 Fe22 x 8
Fe22y8 Fe22 y 8
Fe22z8 Fe22 z 8
Fe22x9 Fe22 x 9
Fe22y9 Fe22 y 9
Fe22z9 Fe22 z 9
Fe22x10 Fe22 x 10
Fe22y10 Fe22 y 10
Fe22z10 Fe22 z 10
Fe22x11 Fe22 x 11
Fe22y11 Fe22 y 11
Fe22z11 Fe22 z 11
Fe22x12 Fe22 x 12
Fe22y12 Fe22 y 12
Fe22z12 Fe22 z 12
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Ti23x7 Ti23 x 7
Ti23y7 Ti23 y 7
Ti23z7 Ti23 z 7
Ti23x8 Ti23 x 8
Ti23y8 Ti23 y 8
Ti23z8 Ti23 z 8
Ti23x9 Ti23 x 9
Ti23y9 Ti23 y 9
Ti23z9 Ti23 z 9
Ti23x10 Ti23 x 10
Ti23y10 Ti23 y 10
Ti23z10 Ti23 z 10
Ti23x11 Ti23 x 11
Ti23y11 Ti23 y 11
Ti23z11 Ti23 z 11
Ti23x12 Ti23 x 12
Ti23y12 Ti23 y 12
Ti23z12 Ti23 z 12
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6
Fe23x7 Fe23 x 7
Fe23y7 Fe23 y 7
Fe23z7 Fe23 z 7
Fe23x8 Fe23 x 8
Fe23y8 Fe23 y 8
Fe23z8 Fe23 z 8
Fe23x9 Fe23 x 9
Fe23y9 Fe23 y 9
Fe23z9 Fe23 z 9
Fe23x10 Fe23 x 10
Fe23y10 Fe23 y 10
Fe23z10 Fe23 z 10
Fe23x11 Fe23 x 11
Fe23y11 Fe23 y 11
Fe23z11 Fe23 z 11
Fe23x12 Fe23 x 12
Fe23y12 Fe23 y 12
Fe23z12 Fe23 z 12

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0072(7)
Ti11y1 0 0.1430(4)
Ti11z1 0 -0.0599(5)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0006(3)
Ti11y6 0 0.01101(19)
Ti11z6 0 0.0219(2)
Ti11x7 0 0
Ti11y7 0 0
Ti11z7 0 0
Ti11x8 0 0
Ti11y8 0 0
Ti11z8 0 0
Ti11x9 0 0
Ti11y9 0 0
Ti11z9 0 0
Ti11x10 0 0
Ti11y10 0 0
Ti11z10 0 0
Ti11x11 0 0
Ti11y11 0 0
Ti11z11 0 0
Ti11x12 0 0.0011(2)
Ti11y12 0 -0.00819(15)
Ti11z12 0 -0.0119(3)
Fe11x1 0 -0.0072(7)
Fe11y1 0 0.1430(4)
Fe11z1 0 -0.0599(5)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0006(3)
Fe11y6 0 0.01101(19)
Fe11z6 0 0.0219(2)
Fe11x7 0 0
Fe11y7 0 0
Fe11z7 0 0
Fe11x8 0 0
Fe11y8 0 0
Fe11z8 0 0
Fe11x9 0 0
Fe11y9 0 0
Fe11z9 0 0
Fe11x10 0 0
Fe11y10 0 0
Fe11z10 0 0
Fe11x11 0 0
Fe11y11 0 0
Fe11z11 0 0
Fe11x12 0 0.0011(2)
Fe11y12 0 -0.00819(15)
Fe11z12 0 -0.0119(3)
Ti12x1 0 -0.0072(7)
Ti12y1 0 0.1430(4)
Ti12z1 0 -0.0599(5)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0006(3)
Ti12y6 0 0.01101(19)
Ti12z6 0 0.0219(2)
Ti12x7 0 0
Ti12y7 0 0
Ti12z7 0 0
Ti12x8 0 0
Ti12y8 0 0
Ti12z8 0 0
Ti12x9 0 0
Ti12y9 0 0
Ti12z9 0 0
Ti12x10 0 0
Ti12y10 0 0
Ti12z10 0 0
Ti12x11 0 0
Ti12y11 0 0
Ti12z11 0 0
Ti12x12 0 0.0011(2)
Ti12y12 0 -0.00819(15)
Ti12z12 0 -0.0119(3)
Fe12x1 0 -0.0072(7)
Fe12y1 0 0.1430(4)
Fe12z1 0 -0.0599(5)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0006(3)
Fe12y6 0 0.01101(19)
Fe12z6 0 0.0219(2)
Fe12x7 0 0
Fe12y7 0 0
Fe12z7 0 0
Fe12x8 0 0
Fe12y8 0 0
Fe12z8 0 0
Fe12x9 0 0
Fe12y9 0 0
Fe12z9 0 0
Fe12x10 0 0
Fe12y10 0 0
Fe12z10 0 0
Fe12x11 0 0
Fe12y11 0 0
Fe12z11 0 0
Fe12x12 0 0.0011(2)
Fe12y12 0 -0.00819(15)
Fe12z12 0 -0.0119(3)
Ti13x1 0 -0.0072(7)
Ti13y1 0 0.1430(4)
Ti13z1 0 -0.0599(5)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0006(3)
Ti13y6 0 0.01101(19)
Ti13z6 0 0.0219(2)
Ti13x7 0 0
Ti13y7 0 0
Ti13z7 0 0
Ti13x8 0 0
Ti13y8 0 0
Ti13z8 0 0
Ti13x9 0 0
Ti13y9 0 0
Ti13z9 0 0
Ti13x10 0 0
Ti13y10 0 0
Ti13z10 0 0
Ti13x11 0 0
Ti13y11 0 0
Ti13z11 0 0
Ti13x12 0 0.0011(2)
Ti13y12 0 -0.00819(15)
Ti13z12 0 -0.0119(3)
Fe13x1 0 -0.0072(7)
Fe13y1 0 0.1430(4)
Fe13z1 0 -0.0599(5)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0006(3)
Fe13y6 0 0.01101(19)
Fe13z6 0 0.0219(2)
Fe13x7 0 0
Fe13y7 0 0
Fe13z7 0 0
Fe13x8 0 0
Fe13y8 0 0
Fe13z8 0 0
Fe13x9 0 0
Fe13y9 0 0
Fe13z9 0 0
Fe13x10 0 0
Fe13y10 0 0
Fe13z10 0 0
Fe13x11 0 0
Fe13y11 0 0
Fe13z11 0 0
Fe13x12 0 0.0011(2)
Fe13y12 0 -0.00819(15)
Fe13z12 0 -0.0119(3)
Ti21x1 0 -0.0019(7)
Ti21y1 0 0.1560(4)
Ti21z1 0 -0.0638(5)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0016(3)
Ti21y6 0 0.00991(19)
Ti21z6 0 0.0221(2)
Ti21x7 0 0
Ti21y7 0 0
Ti21z7 0 0
Ti21x8 0 0
Ti21y8 0 0
Ti21z8 0 0
Ti21x9 0 0
Ti21y9 0 0
Ti21z9 0 0
Ti21x10 0 0
Ti21y10 0 0
Ti21z10 0 0
Ti21x11 0 0
Ti21y11 0 0
Ti21z11 0 0
Ti21x12 0 0.0029(2)
Ti21y12 0 -0.00883(14)
Ti21z12 0 -0.0116(3)
Fe21x1 0 -0.0019(7)
Fe21y1 0 0.1560(4)
Fe21z1 0 -0.0638(5)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0016(3)
Fe21y6 0 0.00991(19)
Fe21z6 0 0.0221(2)
Fe21x7 0 0
Fe21y7 0 0
Fe21z7 0 0
Fe21x8 0 0
Fe21y8 0 0
Fe21z8 0 0
Fe21x9 0 0
Fe21y9 0 0
Fe21z9 0 0
Fe21x10 0 0
Fe21y10 0 0
Fe21z10 0 0
Fe21x11 0 0
Fe21y11 0 0
Fe21z11 0 0
Fe21x12 0 0.0029(2)
Fe21y12 0 -0.00883(14)
Fe21z12 0 -0.0116(3)
Ti22x1 0 -0.0019(7)
Ti22y1 0 0.1560(4)
Ti22z1 0 -0.0638(5)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0016(3)
Ti22y6 0 0.00991(19)
Ti22z6 0 0.0221(2)
Ti22x7 0 0
Ti22y7 0 0
Ti22z7 0 0
Ti22x8 0 0
Ti22y8 0 0
Ti22z8 0 0
Ti22x9 0 0
Ti22y9 0 0
Ti22z9 0 0
Ti22x10 0 0
Ti22y10 0 0
Ti22z10 0 0
Ti22x11 0 0
Ti22y11 0 0
Ti22z11 0 0
Ti22x12 0 0.0029(2)
Ti22y12 0 -0.00883(14)
Ti22z12 0 -0.0116(3)
Fe22x1 0 -0.0019(7)
Fe22y1 0 0.1560(4)
Fe22z1 0 -0.0638(5)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0016(3)
Fe22y6 0 0.00991(19)
Fe22z6 0 0.0221(2)
Fe22x7 0 0
Fe22y7 0 0
Fe22z7 0 0
Fe22x8 0 0
Fe22y8 0 0
Fe22z8 0 0
Fe22x9 0 0
Fe22y9 0 0
Fe22z9 0 0
Fe22x10 0 0
Fe22y10 0 0
Fe22z10 0 0
Fe22x11 0 0
Fe22y11 0 0
Fe22z11 0 0
Fe22x12 0 0.0029(2)
Fe22y12 0 -0.00883(14)
Fe22z12 0 -0.0116(3)
Ti23x1 0 -0.0019(7)
Ti23y1 0 0.1560(4)
Ti23z1 0 -0.0638(5)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0016(3)
Ti23y6 0 0.00991(19)
Ti23z6 0 0.0221(2)
Ti23x7 0 0
Ti23y7 0 0
Ti23z7 0 0
Ti23x8 0 0
Ti23y8 0 0
Ti23z8 0 0
Ti23x9 0 0
Ti23y9 0 0
Ti23z9 0 0
Ti23x10 0 0
Ti23y10 0 0
Ti23z10 0 0
Ti23x11 0 0
Ti23y11 0 0
Ti23z11 0 0
Ti23x12 0 0.0029(2)
Ti23y12 0 -0.00883(14)
Ti23z12 0 -0.0116(3)
Fe23x1 0 -0.0019(7)
Fe23y1 0 0.1560(4)
Fe23z1 0 -0.0638(5)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0016(3)
Fe23y6 0 0.00991(19)
Fe23z6 0 0.0221(2)
Fe23x7 0 0
Fe23y7 0 0
Fe23z7 0 0
Fe23x8 0 0
Fe23y8 0 0
Fe23z8 0 0
Fe23x9 0 0
Fe23y9 0 0
Fe23z9 0 0
Fe23x10 0 0
Fe23y10 0 0
Fe23z10 0 0
Fe23x11 0 0
Fe23y11 0 0
Fe23z11 0 0
Fe23x12 0 0.0029(2)
Fe23y12 0 -0.00883(14)
Fe23z12 0 -0.0116(3)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 0.00013(9)
La1 y 1 1 0.03795(4)
La1 z 1 1 0.00051(5)
La1 x 1 2 0.00017(3)
La1 y 1 2 -0.00064(4)
La1 z 1 2 0.00052(4)
O1 x 4 1 -0.0004(5)
O1 y 4 1 0.0211(6)
O1 z 4 1 -0.0099(5)
O1 x 4 2 0.0002(3)
O1 y 4 2 0.0085(5)
O1 z 4 2 0.0048(5)
O1 x 4 3 0.0011(6)
O1 y 4 3 -0.0045(8)
O1 z 4 3 0.0056(8)
O1 x 4 4 0.0005(4)
O1 y 4 4 -0.0059(5)
O1 z 4 4 -0.0002(6)
O1 x 4 5 -0.0011(8)
O1 y 4 5 0.0087(10)
O1 z 4 5 0.0030(10)
O1 x 4 6 0
O1 y 4 6 0
O1 z 4 6 0
O2 x 5 1 0.0016(3)
O2 y 5 1 0.0342(5)
O2 z 5 1 0.0017(4)
O2 x 5 2 -0.0084(3)
O2 y 5 2 -0.0040(4)
O2 z 5 2 0.0142(5)
O2 x 5 3 0.0057(4)
O2 y 5 3 -0.0054(5)
O2 z 5 3 -0.0065(5)
O2 x 5 4 0.0030(3)
O2 y 5 4 0.0081(5)
O2 z 5 4 -0.0036(5)
O2 x 5 5 -0.0074(4)
O2 y 5 5 0.0067(6)
O2 z 5 5 0.0032(6)
O2 x 5 6 0
O2 y 5 6 0
O2 z 5 6 0
O3 x 6 1 -0.0020(3)
O3 y 6 1 0.0369(4)
O3 z 6 1 0.0012(4)
O3 x 6 2 0.0063(3)
O3 y 6 2 0.0024(4)
O3 z 6 2 0.0163(5)
O3 x 6 3 -0.0060(4)
O3 y 6 3 -0.0018(5)
O3 z 6 3 -0.0067(5)
O3 x 6 4 -0.0014(3)
O3 y 6 4 0.0052(5)
O3 z 6 4 -0.0033(5)
O3 x 6 5 0.0065(4)
O3 y 6 5 0.0030(6)
O3 z 6 5 0.0029(6)
O3 x 6 6 0
O3 y 6 6 0
O3 z 6 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00032(6)
La1 U22 1 1 0.00038(6)
La1 U33 1 1 0.00082(9)
La1 U12 1 1 0.00018(9)
La1 U13 1 1 0.00005(6)
La1 U23 1 1 -0.00003(9)
La1 U11 1 2 0.00063(7)
La1 U22 1 2 0.00075(7)
La1 U33 1 2 -0.00085(10)
La1 U12 1 2 -0.00009(10)
La1 U13 1 2 0.00027(15)
La1 U23 1 2 0.00027(8)
La1 U11 1 3 -0.00021(9)
La1 U22 1 3 0.00078(9)
La1 U33 1 3 -0.00017(13)
La1 U12 1 3 -0.00023(8)
La1 U13 1 3 0.00000(9)
La1 U23 1 3 -0.00044(17)
La1 U11 1 4 0
La1 U22 1 4 0
La1 U33 1 4 0
La1 U12 1 4 0
La1 U13 1 4 0
La1 U23 1 4 0

n6_295K

Chemical data

Structural Formula Sum: Fe0.571 La3.429 O11.429 Ti2.858 [ Help ]

Formula weight: 827.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+3/4,x2+1/2,x3,x4+1/4
6 -x1,-x2+1/2,x3+1/2,-x4+1/2
7 -x1+3/4,-x2+1/2,-x3,-x4+3/4
8 x1+3/4,x2,-x3+1/2,x4+1/4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+3/4,-x2,x3+1/2,-x4+3/4
11 -x1+1/2,-x2,-x3,-x4
12 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8367(18) Å [ Help ]

b: 5.2775(14) Å [ Help ]

c: 5.5561(17) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90.044(17) ° [ Help ]

Volume: 229.79(11) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.071429 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 295 K [ Help ]

μ: 18.861 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: SADABS (version2008/1) [ Help ]

Minimum transmission factor: 0.3670 [ Help ]

Maximum transmission factor: 0.7477 [ Help ]

Refinement details

Total nb. of reflections: 12067 [ Help ]

Nb. of observed reflections: 11548 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0657 [ Help ]

wR(obs): 0.0893 [ Help ]

R(all): 0.0684 [ Help ]

wR(all): 0.0899 [ Help ]

S(all): 3.23 [ Help ]

S(obs): 3.28 [ Help ]

Nb. of reflections: 12067 [ Help ]

Nb. of parameters: 161 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0026 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 1.31 e_Å-3 [ Help ]

Δρ(min): -1.11 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00027(3) -0.01761(4) 0.00255(3) Uani 0.00732(7) 16 0.1429 d ? ? ?
La2 La -0.00161(10) 0.29626(8) -0.08993(14) Uani 0.00787(9) 16 0.0357 d ? ? ?
La3 La -0.00264(11) -0.23319(11) 0.04934(15) Uani 0.01355(12) 16 0.0357 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.0056(2) 8 0.019(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.0056(2) 8 0.052(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.0056(2) 16 0.0277(10) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.0056(2) 16 0.0080(10) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.0056(2) 16 0.0347(9) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.0056(2) 16 0.0010(9) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.0051(2) 8 0.022(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.0051(2) 8 0.049(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.0051(2) 16 0.0277(10) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.0051(2) 16 0.0080(10) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.0051(2) 16 0.0342(9) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.0051(2) 16 0.0016(9) d ? ? ?
O1 O -0.0005(3) 0.0065(4) 0.5566(5) Uani 0.0088(5) 16 0.2143 d ? ? ?
O2 O 0.2247(3) 0.2140(4) 0.2096(4) Uani 0.0092(5) 16 0.25 d ? ? ?
O3 O 0.7764(3) 0.2082(5) 0.2057(4) Uani 0.0091(5) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00440(13) 0.01181(9) 0.00576(14) 0.00020(11) 0.00021(11) -0.00143(6)
La2 La 0.00321(15) 0.01555(15) 0.00487(18) -0.00053(19) -0.00093(17) -0.00194(13)
La3 La 0.00360(16) 0.0260(2) 0.0111(3) -0.0001(2) -0.0006(2) -0.00637(17)
Ti11 Ti 0.0048(4) 0.0091(3) 0.0028(4) -0.0034(5) -0.0028(4) 0.00013(19)
Fe11 Fe 0.0048(4) 0.0091(3) 0.0028(4) -0.0034(5) -0.0028(4) 0.00013(19)
Ti12 Ti 0.0048(4) 0.0091(3) 0.0028(4) -0.0034(5) -0.0028(4) 0.00013(19)
Fe12 Fe 0.0048(4) 0.0091(3) 0.0028(4) -0.0034(5) -0.0028(4) 0.00013(19)
Ti13 Ti 0.0048(4) 0.0091(3) 0.0028(4) -0.0034(5) -0.0028(4) 0.00013(19)
Fe13 Fe 0.0048(4) 0.0091(3) 0.0028(4) -0.0034(5) -0.0028(4) 0.00013(19)
Ti21 Ti 0.0047(4) 0.0083(3) 0.0022(4) -0.0036(5) -0.0025(4) 0.00040(19)
Fe21 Fe 0.0047(4) 0.0083(3) 0.0022(4) -0.0036(5) -0.0025(4) 0.00040(19)
Ti22 Ti 0.0047(4) 0.0083(3) 0.0022(4) -0.0036(5) -0.0025(4) 0.00040(19)
Fe22 Fe 0.0047(4) 0.0083(3) 0.0022(4) -0.0036(5) -0.0025(4) 0.00040(19)
Ti23 Ti 0.0047(4) 0.0083(3) 0.0022(4) -0.0036(5) -0.0025(4) 0.00040(19)
Fe23 Fe 0.0047(4) 0.0083(3) 0.0022(4) -0.0036(5) -0.0025(4) 0.00040(19)
O1 O 0.0003(9) 0.0173(9) 0.0089(11) 0.0014(8) -0.0004(6) -0.0006(7)
O2 O 0.0097(11) 0.0133(8) 0.0044(9) -0.0016(7) -0.0009(7) 0.0032(7)
O3 O 0.0063(10) 0.0147(8) 0.0064(9) -0.0007(7) 0.0016(7) 0.0013(7)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.142857 0.950000
2 0.110453 0.035714 0.950000
3 -0.105949 0.035714 0.950000
4 0.000000 0.214286 0.950000
5 0.000000 0.250000 0.950000
6 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.1429
La2 0.110453(6) 0.0357
La3 -0.105949(8) 0.0357
Ti11 0 0.0714
Fe11 0 0.0714
Ti12 0.0536 0.0357
Fe12 0.0536 0.0357
Ti13 0.0893 0.0357
Fe13 0.0893 0.0357
Ti21 0 0.0714
Fe21 0 0.0714
Ti22 0.0536 0.0357
Fe22 0.0536 0.0357
Ti23 0.0893 0.0357
Fe23 0.0893 0.0357
O1 0 0.2143
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Ti11x7 Ti11 x 7
Ti11y7 Ti11 y 7
Ti11z7 Ti11 z 7
Ti11x8 Ti11 x 8
Ti11y8 Ti11 y 8
Ti11z8 Ti11 z 8
Ti11x9 Ti11 x 9
Ti11y9 Ti11 y 9
Ti11z9 Ti11 z 9
Ti11x10 Ti11 x 10
Ti11y10 Ti11 y 10
Ti11z10 Ti11 z 10
Ti11x11 Ti11 x 11
Ti11y11 Ti11 y 11
Ti11z11 Ti11 z 11
Ti11x12 Ti11 x 12
Ti11y12 Ti11 y 12
Ti11z12 Ti11 z 12
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Fe11x7 Fe11 x 7
Fe11y7 Fe11 y 7
Fe11z7 Fe11 z 7
Fe11x8 Fe11 x 8
Fe11y8 Fe11 y 8
Fe11z8 Fe11 z 8
Fe11x9 Fe11 x 9
Fe11y9 Fe11 y 9
Fe11z9 Fe11 z 9
Fe11x10 Fe11 x 10
Fe11y10 Fe11 y 10
Fe11z10 Fe11 z 10
Fe11x11 Fe11 x 11
Fe11y11 Fe11 y 11
Fe11z11 Fe11 z 11
Fe11x12 Fe11 x 12
Fe11y12 Fe11 y 12
Fe11z12 Fe11 z 12
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Ti12x7 Ti12 x 7
Ti12y7 Ti12 y 7
Ti12z7 Ti12 z 7
Ti12x8 Ti12 x 8
Ti12y8 Ti12 y 8
Ti12z8 Ti12 z 8
Ti12x9 Ti12 x 9
Ti12y9 Ti12 y 9
Ti12z9 Ti12 z 9
Ti12x10 Ti12 x 10
Ti12y10 Ti12 y 10
Ti12z10 Ti12 z 10
Ti12x11 Ti12 x 11
Ti12y11 Ti12 y 11
Ti12z11 Ti12 z 11
Ti12x12 Ti12 x 12
Ti12y12 Ti12 y 12
Ti12z12 Ti12 z 12
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Fe12x7 Fe12 x 7
Fe12y7 Fe12 y 7
Fe12z7 Fe12 z 7
Fe12x8 Fe12 x 8
Fe12y8 Fe12 y 8
Fe12z8 Fe12 z 8
Fe12x9 Fe12 x 9
Fe12y9 Fe12 y 9
Fe12z9 Fe12 z 9
Fe12x10 Fe12 x 10
Fe12y10 Fe12 y 10
Fe12z10 Fe12 z 10
Fe12x11 Fe12 x 11
Fe12y11 Fe12 y 11
Fe12z11 Fe12 z 11
Fe12x12 Fe12 x 12
Fe12y12 Fe12 y 12
Fe12z12 Fe12 z 12
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti13x7 Ti13 x 7
Ti13y7 Ti13 y 7
Ti13z7 Ti13 z 7
Ti13x8 Ti13 x 8
Ti13y8 Ti13 y 8
Ti13z8 Ti13 z 8
Ti13x9 Ti13 x 9
Ti13y9 Ti13 y 9
Ti13z9 Ti13 z 9
Ti13x10 Ti13 x 10
Ti13y10 Ti13 y 10
Ti13z10 Ti13 z 10
Ti13x11 Ti13 x 11
Ti13y11 Ti13 y 11
Ti13z11 Ti13 z 11
Ti13x12 Ti13 x 12
Ti13y12 Ti13 y 12
Ti13z12 Ti13 z 12
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Fe13x7 Fe13 x 7
Fe13y7 Fe13 y 7
Fe13z7 Fe13 z 7
Fe13x8 Fe13 x 8
Fe13y8 Fe13 y 8
Fe13z8 Fe13 z 8
Fe13x9 Fe13 x 9
Fe13y9 Fe13 y 9
Fe13z9 Fe13 z 9
Fe13x10 Fe13 x 10
Fe13y10 Fe13 y 10
Fe13z10 Fe13 z 10
Fe13x11 Fe13 x 11
Fe13y11 Fe13 y 11
Fe13z11 Fe13 z 11
Fe13x12 Fe13 x 12
Fe13y12 Fe13 y 12
Fe13z12 Fe13 z 12
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Ti21x7 Ti21 x 7
Ti21y7 Ti21 y 7
Ti21z7 Ti21 z 7
Ti21x8 Ti21 x 8
Ti21y8 Ti21 y 8
Ti21z8 Ti21 z 8
Ti21x9 Ti21 x 9
Ti21y9 Ti21 y 9
Ti21z9 Ti21 z 9
Ti21x10 Ti21 x 10
Ti21y10 Ti21 y 10
Ti21z10 Ti21 z 10
Ti21x11 Ti21 x 11
Ti21y11 Ti21 y 11
Ti21z11 Ti21 z 11
Ti21x12 Ti21 x 12
Ti21y12 Ti21 y 12
Ti21z12 Ti21 z 12
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Fe21x7 Fe21 x 7
Fe21y7 Fe21 y 7
Fe21z7 Fe21 z 7
Fe21x8 Fe21 x 8
Fe21y8 Fe21 y 8
Fe21z8 Fe21 z 8
Fe21x9 Fe21 x 9
Fe21y9 Fe21 y 9
Fe21z9 Fe21 z 9
Fe21x10 Fe21 x 10
Fe21y10 Fe21 y 10
Fe21z10 Fe21 z 10
Fe21x11 Fe21 x 11
Fe21y11 Fe21 y 11
Fe21z11 Fe21 z 11
Fe21x12 Fe21 x 12
Fe21y12 Fe21 y 12
Fe21z12 Fe21 z 12
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Ti22x7 Ti22 x 7
Ti22y7 Ti22 y 7
Ti22z7 Ti22 z 7
Ti22x8 Ti22 x 8
Ti22y8 Ti22 y 8
Ti22z8 Ti22 z 8
Ti22x9 Ti22 x 9
Ti22y9 Ti22 y 9
Ti22z9 Ti22 z 9
Ti22x10 Ti22 x 10
Ti22y10 Ti22 y 10
Ti22z10 Ti22 z 10
Ti22x11 Ti22 x 11
Ti22y11 Ti22 y 11
Ti22z11 Ti22 z 11
Ti22x12 Ti22 x 12
Ti22y12 Ti22 y 12
Ti22z12 Ti22 z 12
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Fe22x7 Fe22 x 7
Fe22y7 Fe22 y 7
Fe22z7 Fe22 z 7
Fe22x8 Fe22 x 8
Fe22y8 Fe22 y 8
Fe22z8 Fe22 z 8
Fe22x9 Fe22 x 9
Fe22y9 Fe22 y 9
Fe22z9 Fe22 z 9
Fe22x10 Fe22 x 10
Fe22y10 Fe22 y 10
Fe22z10 Fe22 z 10
Fe22x11 Fe22 x 11
Fe22y11 Fe22 y 11
Fe22z11 Fe22 z 11
Fe22x12 Fe22 x 12
Fe22y12 Fe22 y 12
Fe22z12 Fe22 z 12
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Ti23x7 Ti23 x 7
Ti23y7 Ti23 y 7
Ti23z7 Ti23 z 7
Ti23x8 Ti23 x 8
Ti23y8 Ti23 y 8
Ti23z8 Ti23 z 8
Ti23x9 Ti23 x 9
Ti23y9 Ti23 y 9
Ti23z9 Ti23 z 9
Ti23x10 Ti23 x 10
Ti23y10 Ti23 y 10
Ti23z10 Ti23 z 10
Ti23x11 Ti23 x 11
Ti23y11 Ti23 y 11
Ti23z11 Ti23 z 11
Ti23x12 Ti23 x 12
Ti23y12 Ti23 y 12
Ti23z12 Ti23 z 12
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6
Fe23x7 Fe23 x 7
Fe23y7 Fe23 y 7
Fe23z7 Fe23 z 7
Fe23x8 Fe23 x 8
Fe23y8 Fe23 y 8
Fe23z8 Fe23 z 8
Fe23x9 Fe23 x 9
Fe23y9 Fe23 y 9
Fe23z9 Fe23 z 9
Fe23x10 Fe23 x 10
Fe23y10 Fe23 y 10
Fe23z10 Fe23 z 10
Fe23x11 Fe23 x 11
Fe23y11 Fe23 y 11
Fe23z11 Fe23 z 11
Fe23x12 Fe23 x 12
Fe23y12 Fe23 y 12
Fe23z12 Fe23 z 12

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0047(8)
Ti11y1 0 0.1438(4)
Ti11z1 0 -0.0602(5)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0004(4)
Ti11y6 0 0.0111(2)
Ti11z6 0 0.0220(2)
Ti11x7 0 0
Ti11y7 0 0
Ti11z7 0 0
Ti11x8 0 0
Ti11y8 0 0
Ti11z8 0 0
Ti11x9 0 0
Ti11y9 0 0
Ti11z9 0 0
Ti11x10 0 0
Ti11y10 0 0
Ti11z10 0 0
Ti11x11 0 0
Ti11y11 0 0
Ti11z11 0 0
Ti11x12 0 0.0004(3)
Ti11y12 0 -0.00774(15)
Ti11z12 0 -0.0120(4)
Fe11x1 0 -0.0047(8)
Fe11y1 0 0.1438(4)
Fe11z1 0 -0.0602(5)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0004(4)
Fe11y6 0 0.0111(2)
Fe11z6 0 0.0220(2)
Fe11x7 0 0
Fe11y7 0 0
Fe11z7 0 0
Fe11x8 0 0
Fe11y8 0 0
Fe11z8 0 0
Fe11x9 0 0
Fe11y9 0 0
Fe11z9 0 0
Fe11x10 0 0
Fe11y10 0 0
Fe11z10 0 0
Fe11x11 0 0
Fe11y11 0 0
Fe11z11 0 0
Fe11x12 0 0.0004(3)
Fe11y12 0 -0.00774(15)
Fe11z12 0 -0.0120(4)
Ti12x1 0 -0.0047(8)
Ti12y1 0 0.1438(4)
Ti12z1 0 -0.0602(5)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0004(4)
Ti12y6 0 0.0111(2)
Ti12z6 0 0.0220(2)
Ti12x7 0 0
Ti12y7 0 0
Ti12z7 0 0
Ti12x8 0 0
Ti12y8 0 0
Ti12z8 0 0
Ti12x9 0 0
Ti12y9 0 0
Ti12z9 0 0
Ti12x10 0 0
Ti12y10 0 0
Ti12z10 0 0
Ti12x11 0 0
Ti12y11 0 0
Ti12z11 0 0
Ti12x12 0 0.0004(3)
Ti12y12 0 -0.00774(15)
Ti12z12 0 -0.0120(4)
Fe12x1 0 -0.0047(8)
Fe12y1 0 0.1438(4)
Fe12z1 0 -0.0602(5)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0004(4)
Fe12y6 0 0.0111(2)
Fe12z6 0 0.0220(2)
Fe12x7 0 0
Fe12y7 0 0
Fe12z7 0 0
Fe12x8 0 0
Fe12y8 0 0
Fe12z8 0 0
Fe12x9 0 0
Fe12y9 0 0
Fe12z9 0 0
Fe12x10 0 0
Fe12y10 0 0
Fe12z10 0 0
Fe12x11 0 0
Fe12y11 0 0
Fe12z11 0 0
Fe12x12 0 0.0004(3)
Fe12y12 0 -0.00774(15)
Fe12z12 0 -0.0120(4)
Ti13x1 0 -0.0047(8)
Ti13y1 0 0.1438(4)
Ti13z1 0 -0.0602(5)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0004(4)
Ti13y6 0 0.0111(2)
Ti13z6 0 0.0220(2)
Ti13x7 0 0
Ti13y7 0 0
Ti13z7 0 0
Ti13x8 0 0
Ti13y8 0 0
Ti13z8 0 0
Ti13x9 0 0
Ti13y9 0 0
Ti13z9 0 0
Ti13x10 0 0
Ti13y10 0 0
Ti13z10 0 0
Ti13x11 0 0
Ti13y11 0 0
Ti13z11 0 0
Ti13x12 0 0.0004(3)
Ti13y12 0 -0.00774(15)
Ti13z12 0 -0.0120(4)
Fe13x1 0 -0.0047(8)
Fe13y1 0 0.1438(4)
Fe13z1 0 -0.0602(5)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0004(4)
Fe13y6 0 0.0111(2)
Fe13z6 0 0.0220(2)
Fe13x7 0 0
Fe13y7 0 0
Fe13z7 0 0
Fe13x8 0 0
Fe13y8 0 0
Fe13z8 0 0
Fe13x9 0 0
Fe13y9 0 0
Fe13z9 0 0
Fe13x10 0 0
Fe13y10 0 0
Fe13z10 0 0
Fe13x11 0 0
Fe13y11 0 0
Fe13z11 0 0
Fe13x12 0 0.0004(3)
Fe13y12 0 -0.00774(15)
Fe13z12 0 -0.0120(4)
Ti21x1 0 0.0007(8)
Ti21y1 0 0.1559(4)
Ti21z1 0 -0.0639(5)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0016(4)
Ti21y6 0 0.00967(19)
Ti21z6 0 0.0224(2)
Ti21x7 0 0
Ti21y7 0 0
Ti21z7 0 0
Ti21x8 0 0
Ti21y8 0 0
Ti21z8 0 0
Ti21x9 0 0
Ti21y9 0 0
Ti21z9 0 0
Ti21x10 0 0
Ti21y10 0 0
Ti21z10 0 0
Ti21x11 0 0
Ti21y11 0 0
Ti21z11 0 0
Ti21x12 0 0.0023(3)
Ti21y12 0 -0.00908(15)
Ti21z12 0 -0.0113(3)
Fe21x1 0 0.0007(8)
Fe21y1 0 0.1559(4)
Fe21z1 0 -0.0639(5)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0016(4)
Fe21y6 0 0.00967(19)
Fe21z6 0 0.0224(2)
Fe21x7 0 0
Fe21y7 0 0
Fe21z7 0 0
Fe21x8 0 0
Fe21y8 0 0
Fe21z8 0 0
Fe21x9 0 0
Fe21y9 0 0
Fe21z9 0 0
Fe21x10 0 0
Fe21y10 0 0
Fe21z10 0 0
Fe21x11 0 0
Fe21y11 0 0
Fe21z11 0 0
Fe21x12 0 0.0023(3)
Fe21y12 0 -0.00908(15)
Fe21z12 0 -0.0113(3)
Ti22x1 0 0.0007(8)
Ti22y1 0 0.1559(4)
Ti22z1 0 -0.0639(5)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0016(4)
Ti22y6 0 0.00967(19)
Ti22z6 0 0.0224(2)
Ti22x7 0 0
Ti22y7 0 0
Ti22z7 0 0
Ti22x8 0 0
Ti22y8 0 0
Ti22z8 0 0
Ti22x9 0 0
Ti22y9 0 0
Ti22z9 0 0
Ti22x10 0 0
Ti22y10 0 0
Ti22z10 0 0
Ti22x11 0 0
Ti22y11 0 0
Ti22z11 0 0
Ti22x12 0 0.0023(3)
Ti22y12 0 -0.00908(15)
Ti22z12 0 -0.0113(3)
Fe22x1 0 0.0007(8)
Fe22y1 0 0.1559(4)
Fe22z1 0 -0.0639(5)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0016(4)
Fe22y6 0 0.00967(19)
Fe22z6 0 0.0224(2)
Fe22x7 0 0
Fe22y7 0 0
Fe22z7 0 0
Fe22x8 0 0
Fe22y8 0 0
Fe22z8 0 0
Fe22x9 0 0
Fe22y9 0 0
Fe22z9 0 0
Fe22x10 0 0
Fe22y10 0 0
Fe22z10 0 0
Fe22x11 0 0
Fe22y11 0 0
Fe22z11 0 0
Fe22x12 0 0.0023(3)
Fe22y12 0 -0.00908(15)
Fe22z12 0 -0.0113(3)
Ti23x1 0 0.0007(8)
Ti23y1 0 0.1559(4)
Ti23z1 0 -0.0639(5)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0016(4)
Ti23y6 0 0.00967(19)
Ti23z6 0 0.0224(2)
Ti23x7 0 0
Ti23y7 0 0
Ti23z7 0 0
Ti23x8 0 0
Ti23y8 0 0
Ti23z8 0 0
Ti23x9 0 0
Ti23y9 0 0
Ti23z9 0 0
Ti23x10 0 0
Ti23y10 0 0
Ti23z10 0 0
Ti23x11 0 0
Ti23y11 0 0
Ti23z11 0 0
Ti23x12 0 0.0023(3)
Ti23y12 0 -0.00908(15)
Ti23z12 0 -0.0113(3)
Fe23x1 0 0.0007(8)
Fe23y1 0 0.1559(4)
Fe23z1 0 -0.0639(5)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0016(4)
Fe23y6 0 0.00967(19)
Fe23z6 0 0.0224(2)
Fe23x7 0 0
Fe23y7 0 0
Fe23z7 0 0
Fe23x8 0 0
Fe23y8 0 0
Fe23z8 0 0
Fe23x9 0 0
Fe23y9 0 0
Fe23z9 0 0
Fe23x10 0 0
Fe23y10 0 0
Fe23z10 0 0
Fe23x11 0 0
Fe23y11 0 0
Fe23z11 0 0
Fe23x12 0 0.0023(3)
Fe23y12 0 -0.00908(15)
Fe23z12 0 -0.0113(3)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 0.00012(11)
La1 y 1 1 0.03816(4)
La1 z 1 1 0.00043(5)
La1 x 1 2 0.00019(3)
La1 y 1 2 -0.00069(4)
La1 z 1 2 0.00061(4)
O1 x 4 1 0.0006(5)
O1 y 4 1 0.0233(6)
O1 z 4 1 -0.0105(5)
O1 x 4 2 0.0000(3)
O1 y 4 2 0.0080(5)
O1 z 4 2 0.0049(5)
O1 x 4 3 -0.0001(7)
O1 y 4 3 -0.0077(8)
O1 z 4 3 0.0057(7)
O1 x 4 4 0.0005(4)
O1 y 4 4 -0.0057(5)
O1 z 4 4 0.0006(6)
O1 x 4 5 0.0008(8)
O1 y 4 5 0.0121(10)
O1 z 4 5 0.0021(9)
O1 x 4 6 0
O1 y 4 6 0
O1 z 4 6 0
O2 x 5 1 0.0015(3)
O2 y 5 1 0.0348(4)
O2 z 5 1 0.0011(4)
O2 x 5 2 -0.0082(3)
O2 y 5 2 -0.0039(4)
O2 z 5 2 0.0140(5)
O2 x 5 3 0.0054(4)
O2 y 5 3 -0.0042(5)
O2 z 5 3 -0.0055(5)
O2 x 5 4 0.0029(3)
O2 y 5 4 0.0081(5)
O2 z 5 4 -0.0051(5)
O2 x 5 5 -0.0071(4)
O2 y 5 5 0.0058(6)
O2 z 5 5 0.0013(6)
O2 x 5 6 0
O2 y 5 6 0
O2 z 5 6 0
O3 x 6 1 -0.0022(3)
O3 y 6 1 0.0361(4)
O3 z 6 1 0.0008(4)
O3 x 6 2 0.0067(3)
O3 y 6 2 0.0023(5)
O3 z 6 2 0.0172(5)
O3 x 6 3 -0.0057(4)
O3 y 6 3 -0.0020(5)
O3 z 6 3 -0.0065(5)
O3 x 6 4 -0.0015(3)
O3 y 6 4 0.0048(5)
O3 z 6 4 -0.0042(5)
O3 x 6 5 0.0064(4)
O3 y 6 5 0.0034(6)
O3 z 6 5 0.0031(6)
O3 x 6 6 0
O3 y 6 6 0
O3 z 6 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00030(6)
La1 U22 1 1 0.00028(7)
La1 U33 1 1 0.00124(9)
La1 U12 1 1 0.00013(10)
La1 U13 1 1 0.00015(7)
La1 U23 1 1 -0.00029(10)
La1 U11 1 2 0.00081(8)
La1 U22 1 2 0.00033(7)
La1 U33 1 2 -0.00077(10)
La1 U12 1 2 -0.00016(10)
La1 U13 1 2 0.00026(17)
La1 U23 1 2 0.00035(8)
La1 U11 1 3 -0.00014(9)
La1 U22 1 3 0.00086(9)
La1 U33 1 3 -0.00052(12)
La1 U12 1 3 -0.00001(8)
La1 U13 1 3 -0.00006(10)
La1 U23 1 3 -0.00007(17)
La1 U11 1 4 0
La1 U22 1 4 0
La1 U33 1 4 0
La1 U12 1 4 0
La1 U13 1 4 0
La1 U23 1 4 0

n6_320K

Chemical data

Structural Formula Sum: Fe0.571 La3.429 O11.429 Ti2.858 [ Help ]

Formula weight: 827.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+3/4,x2+1/2,x3,x4+1/4
6 -x1,-x2+1/2,x3+1/2,-x4+1/2
7 -x1+3/4,-x2+1/2,-x3,-x4+3/4
8 x1+3/4,x2,-x3+1/2,x4+1/4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+3/4,-x2,x3+1/2,-x4+3/4
11 -x1+1/2,-x2,-x3,-x4
12 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8339(19) Å [ Help ]

b: 5.2752(13) Å [ Help ]

c: 5.5520(18) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 89.990(16) ° [ Help ]

Volume: 229.44(10) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.071429 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 320 K [ Help ]

μ: 18.89 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: SADABS (version 2008/1) [ Help ]

Minimum transmission factor: 0.3526 [ Help ]

Maximum transmission factor: 0.7476 [ Help ]

Refinement details

Total nb. of reflections: 11906 [ Help ]

Nb. of observed reflections: 10996 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0620 [ Help ]

wR(obs): 0.0829 [ Help ]

R(all): 0.0671 [ Help ]

wR(all): 0.0836 [ Help ]

S(all): 3.25 [ Help ]

S(obs): 3.35 [ Help ]

Nb. of reflections: 11906 [ Help ]

Nb. of parameters: 161 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0089 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 18.21 e_Å-3 [ Help ]

Δρ(min): -5.15 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00022(2) -0.01726(4) 0.00253(4) Uani 0.00792(6) 16 0.1429 d ? ? ?
La2 La -0.00164(10) 0.29585(9) -0.08961(14) Uani 0.00848(9) 16 0.0357 d ? ? ?
La3 La -0.00237(11) -0.23353(11) 0.05001(15) Uani 0.01473(13) 16 0.0357 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00551(19) 8 0.023(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00551(19) 8 0.048(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00551(19) 16 0.0282(10) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00551(19) 16 0.0075(10) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00551(19) 16 0.0352(9) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00551(19) 16 0.0005(9) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00526(19) 8 0.024(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00526(19) 8 0.048(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00526(19) 16 0.0281(10) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00526(19) 16 0.0077(10) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00526(19) 16 0.0343(9) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00526(19) 16 0.0014(9) d ? ? ?
O1 O -0.0004(3) 0.0066(4) 0.5559(5) Uani 0.0102(5) 16 0.2143 d ? ? ?
O2 O 0.2255(3) 0.2153(4) 0.2099(4) Uani 0.0095(5) 16 0.25 d ? ? ?
O3 O 0.7756(3) 0.2088(4) 0.2060(4) Uani 0.0092(5) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00441(11) 0.01285(9) 0.00649(14) 0.00010(9) -0.00006(12) -0.00165(7)
La2 La 0.00316(13) 0.01693(15) 0.0054(2) -0.00020(18) -0.00080(16) -0.00203(14)
La3 La 0.00331(15) 0.0276(2) 0.0133(3) -0.0001(2) -0.0001(2) -0.00712(17)
Ti11 Ti 0.0046(3) 0.0091(2) 0.0029(4) -0.0025(5) -0.0017(5) 0.00001(19)
Fe11 Fe 0.0046(3) 0.0091(2) 0.0029(4) -0.0025(5) -0.0017(5) 0.00001(19)
Ti12 Ti 0.0046(3) 0.0091(2) 0.0029(4) -0.0025(5) -0.0017(5) 0.00001(19)
Fe12 Fe 0.0046(3) 0.0091(2) 0.0029(4) -0.0025(5) -0.0017(5) 0.00001(19)
Ti13 Ti 0.0046(3) 0.0091(2) 0.0029(4) -0.0025(5) -0.0017(5) 0.00001(19)
Fe13 Fe 0.0046(3) 0.0091(2) 0.0029(4) -0.0025(5) -0.0017(5) 0.00001(19)
Ti21 Ti 0.0042(3) 0.0090(2) 0.0027(4) -0.0026(5) -0.0015(5) 0.00051(19)
Fe21 Fe 0.0042(3) 0.0090(2) 0.0027(4) -0.0026(5) -0.0015(5) 0.00051(19)
Ti22 Ti 0.0042(3) 0.0090(2) 0.0027(4) -0.0026(5) -0.0015(5) 0.00051(19)
Fe22 Fe 0.0042(3) 0.0090(2) 0.0027(4) -0.0026(5) -0.0015(5) 0.00051(19)
Ti23 Ti 0.0042(3) 0.0090(2) 0.0027(4) -0.0026(5) -0.0015(5) 0.00051(19)
Fe23 Fe 0.0042(3) 0.0090(2) 0.0027(4) -0.0026(5) -0.0015(5) 0.00051(19)
O1 O 0.0014(7) 0.0176(8) 0.0115(11) 0.0005(8) 0.0002(6) 0.0004(7)
O2 O 0.0092(10) 0.0154(8) 0.0039(9) -0.0014(7) 0.0000(7) 0.0028(7)
O3 O 0.0082(10) 0.0141(8) 0.0053(10) 0.0005(6) 0.0008(7) 0.0026(6)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.142857 0.950000
2 0.110424 0.035714 0.950000
3 -0.105974 0.035714 0.950000
4 0.000000 0.214286 0.950000
5 0.000000 0.250000 0.950000
6 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.1429
La2 0.110424(6) 0.0357
La3 -0.105974(8) 0.0357
Ti11 0 0.0714
Fe11 0 0.0714
Ti12 0.0536 0.0357
Fe12 0.0536 0.0357
Ti13 0.0893 0.0357
Fe13 0.0893 0.0357
Ti21 0 0.0714
Fe21 0 0.0714
Ti22 0.0536 0.0357
Fe22 0.0536 0.0357
Ti23 0.0893 0.0357
Fe23 0.0893 0.0357
O1 0 0.2143
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Ti11x7 Ti11 x 7
Ti11y7 Ti11 y 7
Ti11z7 Ti11 z 7
Ti11x8 Ti11 x 8
Ti11y8 Ti11 y 8
Ti11z8 Ti11 z 8
Ti11x9 Ti11 x 9
Ti11y9 Ti11 y 9
Ti11z9 Ti11 z 9
Ti11x10 Ti11 x 10
Ti11y10 Ti11 y 10
Ti11z10 Ti11 z 10
Ti11x11 Ti11 x 11
Ti11y11 Ti11 y 11
Ti11z11 Ti11 z 11
Ti11x12 Ti11 x 12
Ti11y12 Ti11 y 12
Ti11z12 Ti11 z 12
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Fe11x7 Fe11 x 7
Fe11y7 Fe11 y 7
Fe11z7 Fe11 z 7
Fe11x8 Fe11 x 8
Fe11y8 Fe11 y 8
Fe11z8 Fe11 z 8
Fe11x9 Fe11 x 9
Fe11y9 Fe11 y 9
Fe11z9 Fe11 z 9
Fe11x10 Fe11 x 10
Fe11y10 Fe11 y 10
Fe11z10 Fe11 z 10
Fe11x11 Fe11 x 11
Fe11y11 Fe11 y 11
Fe11z11 Fe11 z 11
Fe11x12 Fe11 x 12
Fe11y12 Fe11 y 12
Fe11z12 Fe11 z 12
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Ti12x7 Ti12 x 7
Ti12y7 Ti12 y 7
Ti12z7 Ti12 z 7
Ti12x8 Ti12 x 8
Ti12y8 Ti12 y 8
Ti12z8 Ti12 z 8
Ti12x9 Ti12 x 9
Ti12y9 Ti12 y 9
Ti12z9 Ti12 z 9
Ti12x10 Ti12 x 10
Ti12y10 Ti12 y 10
Ti12z10 Ti12 z 10
Ti12x11 Ti12 x 11
Ti12y11 Ti12 y 11
Ti12z11 Ti12 z 11
Ti12x12 Ti12 x 12
Ti12y12 Ti12 y 12
Ti12z12 Ti12 z 12
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Fe12x7 Fe12 x 7
Fe12y7 Fe12 y 7
Fe12z7 Fe12 z 7
Fe12x8 Fe12 x 8
Fe12y8 Fe12 y 8
Fe12z8 Fe12 z 8
Fe12x9 Fe12 x 9
Fe12y9 Fe12 y 9
Fe12z9 Fe12 z 9
Fe12x10 Fe12 x 10
Fe12y10 Fe12 y 10
Fe12z10 Fe12 z 10
Fe12x11 Fe12 x 11
Fe12y11 Fe12 y 11
Fe12z11 Fe12 z 11
Fe12x12 Fe12 x 12
Fe12y12 Fe12 y 12
Fe12z12 Fe12 z 12
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti13x7 Ti13 x 7
Ti13y7 Ti13 y 7
Ti13z7 Ti13 z 7
Ti13x8 Ti13 x 8
Ti13y8 Ti13 y 8
Ti13z8 Ti13 z 8
Ti13x9 Ti13 x 9
Ti13y9 Ti13 y 9
Ti13z9 Ti13 z 9
Ti13x10 Ti13 x 10
Ti13y10 Ti13 y 10
Ti13z10 Ti13 z 10
Ti13x11 Ti13 x 11
Ti13y11 Ti13 y 11
Ti13z11 Ti13 z 11
Ti13x12 Ti13 x 12
Ti13y12 Ti13 y 12
Ti13z12 Ti13 z 12
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Fe13x7 Fe13 x 7
Fe13y7 Fe13 y 7
Fe13z7 Fe13 z 7
Fe13x8 Fe13 x 8
Fe13y8 Fe13 y 8
Fe13z8 Fe13 z 8
Fe13x9 Fe13 x 9
Fe13y9 Fe13 y 9
Fe13z9 Fe13 z 9
Fe13x10 Fe13 x 10
Fe13y10 Fe13 y 10
Fe13z10 Fe13 z 10
Fe13x11 Fe13 x 11
Fe13y11 Fe13 y 11
Fe13z11 Fe13 z 11
Fe13x12 Fe13 x 12
Fe13y12 Fe13 y 12
Fe13z12 Fe13 z 12
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Ti21x7 Ti21 x 7
Ti21y7 Ti21 y 7
Ti21z7 Ti21 z 7
Ti21x8 Ti21 x 8
Ti21y8 Ti21 y 8
Ti21z8 Ti21 z 8
Ti21x9 Ti21 x 9
Ti21y9 Ti21 y 9
Ti21z9 Ti21 z 9
Ti21x10 Ti21 x 10
Ti21y10 Ti21 y 10
Ti21z10 Ti21 z 10
Ti21x11 Ti21 x 11
Ti21y11 Ti21 y 11
Ti21z11 Ti21 z 11
Ti21x12 Ti21 x 12
Ti21y12 Ti21 y 12
Ti21z12 Ti21 z 12
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Fe21x7 Fe21 x 7
Fe21y7 Fe21 y 7
Fe21z7 Fe21 z 7
Fe21x8 Fe21 x 8
Fe21y8 Fe21 y 8
Fe21z8 Fe21 z 8
Fe21x9 Fe21 x 9
Fe21y9 Fe21 y 9
Fe21z9 Fe21 z 9
Fe21x10 Fe21 x 10
Fe21y10 Fe21 y 10
Fe21z10 Fe21 z 10
Fe21x11 Fe21 x 11
Fe21y11 Fe21 y 11
Fe21z11 Fe21 z 11
Fe21x12 Fe21 x 12
Fe21y12 Fe21 y 12
Fe21z12 Fe21 z 12
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Ti22x7 Ti22 x 7
Ti22y7 Ti22 y 7
Ti22z7 Ti22 z 7
Ti22x8 Ti22 x 8
Ti22y8 Ti22 y 8
Ti22z8 Ti22 z 8
Ti22x9 Ti22 x 9
Ti22y9 Ti22 y 9
Ti22z9 Ti22 z 9
Ti22x10 Ti22 x 10
Ti22y10 Ti22 y 10
Ti22z10 Ti22 z 10
Ti22x11 Ti22 x 11
Ti22y11 Ti22 y 11
Ti22z11 Ti22 z 11
Ti22x12 Ti22 x 12
Ti22y12 Ti22 y 12
Ti22z12 Ti22 z 12
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Fe22x7 Fe22 x 7
Fe22y7 Fe22 y 7
Fe22z7 Fe22 z 7
Fe22x8 Fe22 x 8
Fe22y8 Fe22 y 8
Fe22z8 Fe22 z 8
Fe22x9 Fe22 x 9
Fe22y9 Fe22 y 9
Fe22z9 Fe22 z 9
Fe22x10 Fe22 x 10
Fe22y10 Fe22 y 10
Fe22z10 Fe22 z 10
Fe22x11 Fe22 x 11
Fe22y11 Fe22 y 11
Fe22z11 Fe22 z 11
Fe22x12 Fe22 x 12
Fe22y12 Fe22 y 12
Fe22z12 Fe22 z 12
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Ti23x7 Ti23 x 7
Ti23y7 Ti23 y 7
Ti23z7 Ti23 z 7
Ti23x8 Ti23 x 8
Ti23y8 Ti23 y 8
Ti23z8 Ti23 z 8
Ti23x9 Ti23 x 9
Ti23y9 Ti23 y 9
Ti23z9 Ti23 z 9
Ti23x10 Ti23 x 10
Ti23y10 Ti23 y 10
Ti23z10 Ti23 z 10
Ti23x11 Ti23 x 11
Ti23y11 Ti23 y 11
Ti23z11 Ti23 z 11
Ti23x12 Ti23 x 12
Ti23y12 Ti23 y 12
Ti23z12 Ti23 z 12
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6
Fe23x7 Fe23 x 7
Fe23y7 Fe23 y 7
Fe23z7 Fe23 z 7
Fe23x8 Fe23 x 8
Fe23y8 Fe23 y 8
Fe23z8 Fe23 z 8
Fe23x9 Fe23 x 9
Fe23y9 Fe23 y 9
Fe23z9 Fe23 z 9
Fe23x10 Fe23 x 10
Fe23y10 Fe23 y 10
Fe23z10 Fe23 z 10
Fe23x11 Fe23 x 11
Fe23y11 Fe23 y 11
Fe23z11 Fe23 z 11
Fe23x12 Fe23 x 12
Fe23y12 Fe23 y 12
Fe23z12 Fe23 z 12

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0066(7)
Ti11y1 0 0.1435(4)
Ti11z1 0 -0.0608(5)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0006(4)
Ti11y6 0 0.01131(19)
Ti11z6 0 0.0223(2)
Ti11x7 0 0
Ti11y7 0 0
Ti11z7 0 0
Ti11x8 0 0
Ti11y8 0 0
Ti11z8 0 0
Ti11x9 0 0
Ti11y9 0 0
Ti11z9 0 0
Ti11x10 0 0
Ti11y10 0 0
Ti11z10 0 0
Ti11x11 0 0
Ti11y11 0 0
Ti11z11 0 0
Ti11x12 0 0.0008(2)
Ti11y12 0 -0.00798(15)
Ti11z12 0 -0.0118(3)
Fe11x1 0 -0.0066(7)
Fe11y1 0 0.1435(4)
Fe11z1 0 -0.0608(5)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0006(4)
Fe11y6 0 0.01131(19)
Fe11z6 0 0.0223(2)
Fe11x7 0 0
Fe11y7 0 0
Fe11z7 0 0
Fe11x8 0 0
Fe11y8 0 0
Fe11z8 0 0
Fe11x9 0 0
Fe11y9 0 0
Fe11z9 0 0
Fe11x10 0 0
Fe11y10 0 0
Fe11z10 0 0
Fe11x11 0 0
Fe11y11 0 0
Fe11z11 0 0
Fe11x12 0 0.0008(2)
Fe11y12 0 -0.00798(15)
Fe11z12 0 -0.0118(3)
Ti12x1 0 -0.0066(7)
Ti12y1 0 0.1435(4)
Ti12z1 0 -0.0608(5)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0006(4)
Ti12y6 0 0.01131(19)
Ti12z6 0 0.0223(2)
Ti12x7 0 0
Ti12y7 0 0
Ti12z7 0 0
Ti12x8 0 0
Ti12y8 0 0
Ti12z8 0 0
Ti12x9 0 0
Ti12y9 0 0
Ti12z9 0 0
Ti12x10 0 0
Ti12y10 0 0
Ti12z10 0 0
Ti12x11 0 0
Ti12y11 0 0
Ti12z11 0 0
Ti12x12 0 0.0008(2)
Ti12y12 0 -0.00798(15)
Ti12z12 0 -0.0118(3)
Fe12x1 0 -0.0066(7)
Fe12y1 0 0.1435(4)
Fe12z1 0 -0.0608(5)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0006(4)
Fe12y6 0 0.01131(19)
Fe12z6 0 0.0223(2)
Fe12x7 0 0
Fe12y7 0 0
Fe12z7 0 0
Fe12x8 0 0
Fe12y8 0 0
Fe12z8 0 0
Fe12x9 0 0
Fe12y9 0 0
Fe12z9 0 0
Fe12x10 0 0
Fe12y10 0 0
Fe12z10 0 0
Fe12x11 0 0
Fe12y11 0 0
Fe12z11 0 0
Fe12x12 0 0.0008(2)
Fe12y12 0 -0.00798(15)
Fe12z12 0 -0.0118(3)
Ti13x1 0 -0.0066(7)
Ti13y1 0 0.1435(4)
Ti13z1 0 -0.0608(5)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0006(4)
Ti13y6 0 0.01131(19)
Ti13z6 0 0.0223(2)
Ti13x7 0 0
Ti13y7 0 0
Ti13z7 0 0
Ti13x8 0 0
Ti13y8 0 0
Ti13z8 0 0
Ti13x9 0 0
Ti13y9 0 0
Ti13z9 0 0
Ti13x10 0 0
Ti13y10 0 0
Ti13z10 0 0
Ti13x11 0 0
Ti13y11 0 0
Ti13z11 0 0
Ti13x12 0 0.0008(2)
Ti13y12 0 -0.00798(15)
Ti13z12 0 -0.0118(3)
Fe13x1 0 -0.0066(7)
Fe13y1 0 0.1435(4)
Fe13z1 0 -0.0608(5)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0006(4)
Fe13y6 0 0.01131(19)
Fe13z6 0 0.0223(2)
Fe13x7 0 0
Fe13y7 0 0
Fe13z7 0 0
Fe13x8 0 0
Fe13y8 0 0
Fe13z8 0 0
Fe13x9 0 0
Fe13y9 0 0
Fe13z9 0 0
Fe13x10 0 0
Fe13y10 0 0
Fe13z10 0 0
Fe13x11 0 0
Fe13y11 0 0
Fe13z11 0 0
Fe13x12 0 0.0008(2)
Fe13y12 0 -0.00798(15)
Fe13z12 0 -0.0118(3)
Ti21x1 0 -0.0013(7)
Ti21y1 0 0.1565(4)
Ti21z1 0 -0.0646(5)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0014(3)
Ti21y6 0 0.00972(19)
Ti21z6 0 0.0221(2)
Ti21x7 0 0
Ti21y7 0 0
Ti21z7 0 0
Ti21x8 0 0
Ti21y8 0 0
Ti21z8 0 0
Ti21x9 0 0
Ti21y9 0 0
Ti21z9 0 0
Ti21x10 0 0
Ti21y10 0 0
Ti21z10 0 0
Ti21x11 0 0
Ti21y11 0 0
Ti21z11 0 0
Ti21x12 0 0.0028(2)
Ti21y12 0 -0.00881(15)
Ti21z12 0 -0.0117(3)
Fe21x1 0 -0.0013(7)
Fe21y1 0 0.1565(4)
Fe21z1 0 -0.0646(5)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0014(3)
Fe21y6 0 0.00972(19)
Fe21z6 0 0.0221(2)
Fe21x7 0 0
Fe21y7 0 0
Fe21z7 0 0
Fe21x8 0 0
Fe21y8 0 0
Fe21z8 0 0
Fe21x9 0 0
Fe21y9 0 0
Fe21z9 0 0
Fe21x10 0 0
Fe21y10 0 0
Fe21z10 0 0
Fe21x11 0 0
Fe21y11 0 0
Fe21z11 0 0
Fe21x12 0 0.0028(2)
Fe21y12 0 -0.00881(15)
Fe21z12 0 -0.0117(3)
Ti22x1 0 -0.0013(7)
Ti22y1 0 0.1565(4)
Ti22z1 0 -0.0646(5)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0014(3)
Ti22y6 0 0.00972(19)
Ti22z6 0 0.0221(2)
Ti22x7 0 0
Ti22y7 0 0
Ti22z7 0 0
Ti22x8 0 0
Ti22y8 0 0
Ti22z8 0 0
Ti22x9 0 0
Ti22y9 0 0
Ti22z9 0 0
Ti22x10 0 0
Ti22y10 0 0
Ti22z10 0 0
Ti22x11 0 0
Ti22y11 0 0
Ti22z11 0 0
Ti22x12 0 0.0028(2)
Ti22y12 0 -0.00881(15)
Ti22z12 0 -0.0117(3)
Fe22x1 0 -0.0013(7)
Fe22y1 0 0.1565(4)
Fe22z1 0 -0.0646(5)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0014(3)
Fe22y6 0 0.00972(19)
Fe22z6 0 0.0221(2)
Fe22x7 0 0
Fe22y7 0 0
Fe22z7 0 0
Fe22x8 0 0
Fe22y8 0 0
Fe22z8 0 0
Fe22x9 0 0
Fe22y9 0 0
Fe22z9 0 0
Fe22x10 0 0
Fe22y10 0 0
Fe22z10 0 0
Fe22x11 0 0
Fe22y11 0 0
Fe22z11 0 0
Fe22x12 0 0.0028(2)
Fe22y12 0 -0.00881(15)
Fe22z12 0 -0.0117(3)
Ti23x1 0 -0.0013(7)
Ti23y1 0 0.1565(4)
Ti23z1 0 -0.0646(5)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0014(3)
Ti23y6 0 0.00972(19)
Ti23z6 0 0.0221(2)
Ti23x7 0 0
Ti23y7 0 0
Ti23z7 0 0
Ti23x8 0 0
Ti23y8 0 0
Ti23z8 0 0
Ti23x9 0 0
Ti23y9 0 0
Ti23z9 0 0
Ti23x10 0 0
Ti23y10 0 0
Ti23z10 0 0
Ti23x11 0 0
Ti23y11 0 0
Ti23z11 0 0
Ti23x12 0 0.0028(2)
Ti23y12 0 -0.00881(15)
Ti23z12 0 -0.0117(3)
Fe23x1 0 -0.0013(7)
Fe23y1 0 0.1565(4)
Fe23z1 0 -0.0646(5)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0014(3)
Fe23y6 0 0.00972(19)
Fe23z6 0 0.0221(2)
Fe23x7 0 0
Fe23y7 0 0
Fe23z7 0 0
Fe23x8 0 0
Fe23y8 0 0
Fe23z8 0 0
Fe23x9 0 0
Fe23y9 0 0
Fe23z9 0 0
Fe23x10 0 0
Fe23y10 0 0
Fe23z10 0 0
Fe23x11 0 0
Fe23y11 0 0
Fe23z11 0 0
Fe23x12 0 0.0028(2)
Fe23y12 0 -0.00881(15)
Fe23z12 0 -0.0117(3)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 0.00007(10)
La1 y 1 1 0.03822(4)
La1 z 1 1 0.00045(6)
La1 x 1 2 0.00016(3)
La1 y 1 2 -0.00062(4)
La1 z 1 2 0.00053(4)
O1 x 4 1 0.0001(5)
O1 y 4 1 0.0226(6)
O1 z 4 1 -0.0098(5)
O1 x 4 2 0.0004(3)
O1 y 4 2 0.0081(5)
O1 z 4 2 0.0052(6)
O1 x 4 3 0.0000(7)
O1 y 4 3 -0.0058(8)
O1 z 4 3 0.0052(8)
O1 x 4 4 0.0003(4)
O1 y 4 4 -0.0062(6)
O1 z 4 4 -0.0014(6)
O1 x 4 5 -0.0001(8)
O1 y 4 5 0.0095(10)
O1 z 4 5 0.0039(10)
O1 x 4 6 0
O1 y 4 6 0
O1 z 4 6 0
O2 x 5 1 0.0016(3)
O2 y 5 1 0.0355(5)
O2 z 5 1 0.0011(4)
O2 x 5 2 -0.0083(3)
O2 y 5 2 -0.0040(4)
O2 z 5 2 0.0142(5)
O2 x 5 3 0.0056(4)
O2 y 5 3 -0.0046(5)
O2 z 5 3 -0.0058(5)
O2 x 5 4 0.0031(3)
O2 y 5 4 0.0081(5)
O2 z 5 4 -0.0038(5)
O2 x 5 5 -0.0072(4)
O2 y 5 5 0.0061(6)
O2 z 5 5 0.0027(6)
O2 x 5 6 0
O2 y 5 6 0
O2 z 5 6 0
O3 x 6 1 -0.0019(3)
O3 y 6 1 0.0374(4)
O3 z 6 1 0.0011(4)
O3 x 6 2 0.0061(3)
O3 y 6 2 0.0025(4)
O3 z 6 2 0.0167(5)
O3 x 6 3 -0.0058(4)
O3 y 6 3 -0.0034(5)
O3 z 6 3 -0.0061(5)
O3 x 6 4 -0.0013(3)
O3 y 6 4 0.0044(5)
O3 z 6 4 -0.0042(5)
O3 x 6 5 0.0068(4)
O3 y 6 5 0.0047(6)
O3 z 6 5 0.0026(6)
O3 x 6 6 0
O3 y 6 6 0
O3 z 6 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00041(6)
La1 U22 1 1 0.00050(7)
La1 U33 1 1 0.00104(9)
La1 U12 1 1 0.00011(9)
La1 U13 1 1 0.00012(6)
La1 U23 1 1 -0.00025(10)
La1 U11 1 2 0.00068(7)
La1 U22 1 2 0.00055(7)
La1 U33 1 2 -0.00089(10)
La1 U12 1 2 -0.00014(10)
La1 U13 1 2 0.00021(16)
La1 U23 1 2 0.00040(8)
La1 U11 1 3 -0.00031(9)
La1 U22 1 3 0.00085(9)
La1 U33 1 3 -0.00027(13)
La1 U12 1 3 -0.00017(8)
La1 U13 1 3 -0.00015(9)
La1 U23 1 3 -0.00029(17)
La1 U11 1 4 0
La1 U22 1 4 0
La1 U33 1 4 0
La1 U12 1 4 0
La1 U13 1 4 0
La1 U23 1 4 0

n6_350K

Chemical data

Structural Formula Sum: Fe0.571 La3.429 O11.429 Ti2.858 [ Help ]

Formula weight: 827.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Superspace group name: X21/b(αβ0)00 [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4
2 -x1+1/4,-x2,x3+1/2,-x4+1/4
3 -x1,-x2,-x3,-x4+1/2
4 x1,x2+1/2,-x3+1/2,x4
5 x1+3/4,x2+1/2,x3,x4+1/4
6 -x1,-x2+1/2,x3+1/2,-x4+1/2
7 -x1+3/4,-x2+1/2,-x3,-x4+3/4
8 x1+3/4,x2,-x3+1/2,x4+1/4
9 x1+1/2,x2,x3,x4+1/2
10 -x1+3/4,-x2,x3+1/2,-x4+3/4
11 -x1+1/2,-x2,-x3,-x4
12 x1+1/2,x2+1/2,-x3+1/2,x4+1/2
13 x1+1/4,x2+1/2,x3,x4+3/4
14 -x1+1/2,-x2+1/2,x3+1/2,-x4
15 -x1+1/4,-x2+1/2,-x3,-x4+1/4
16 x1+1/4,x2,-x3+1/2,x4+3/4

a: 7.8379(18) Å [ Help ]

b: 5.2768(13) Å [ Help ]

c: 5.5545(14) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 89.996(17) ° [ Help ]

Volume: 229.73(10) Å3 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.000000 0.071429 0.000000

Z: 1 [ Help ]

Cell measurement temperature: 350 K [ Help ]

μ: 18.866 mm-1 [ Help ]

Absorption correction type: numerical [ Help ]

Absorption correction remarks: SADABS (version 2008/1) [ Help ]

Minimum transmission factor: 0.3487 [ Help ]

Maximum transmission factor: 0.7477 [ Help ]

Refinement details

Total nb. of reflections: 12281 [ Help ]

Nb. of observed reflections: 11137 [ Help ]

Intense reflections threshold: I>3σ(I) [ Help ]

Refinement based on: F [ Help ]

R(obs): 0.0619 [ Help ]

wR(obs): 0.0811 [ Help ]

R(all): 0.0683 [ Help ]

wR(all): 0.0819 [ Help ]

S(all): 3.09 [ Help ]

S(obs): 3.21 [ Help ]

Nb. of reflections: 12281 [ Help ]

Nb. of parameters: 161 [ Help ]

Number of constraints: 8 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]

Δ/σ(max): 0.0058 [ Help ]

Δ/σ(mean): 0.0006 [ Help ]

Δρ(max): 18.03 e_Å-3 [ Help ]

Δρ(min): -4.21 e_Å-3 [ Help ]

Extinction method: none [ Help ]

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol x y z ADP type Uiso/equiv Symmetry multiplicity Occupancy Coords from (d)iffraction or (c)alculated Coords restraints or constraints Disordered cluster Disordered group
La1 La -0.00020(2) -0.01692(4) 0.00249(3) Uani 0.00860(6) 16 0.1429 d ? ? ?
La2 La -0.00162(10) 0.29549(9) -0.08944(14) Uani 0.00917(9) 16 0.0357 d ? ? ?
La3 La -0.00230(11) -0.23433(11) 0.05049(14) Uani 0.01581(13) 16 0.0357 d ? ? ?
Ti11 Ti 0.25 0 0.5 Uani 0.00596(18) 8 0.022(2) d ? ? ?
Fe11 Fe 0.25 0 0.5 Uani 0.00596(18) 8 0.049(2) d ? ? ?
Ti12 Ti 0.25 0 0.5 Uani 0.00596(18) 16 0.0280(10) d ? ? ?
Fe12 Fe 0.25 0 0.5 Uani 0.00596(18) 16 0.0078(10) d ? ? ?
Ti13 Ti 0.25 0 0.5 Uani 0.00596(18) 16 0.0355(9) d ? ? ?
Fe13 Fe 0.25 0 0.5 Uani 0.00596(18) 16 0.0002(9) d ? ? ?
Ti21 Ti 0.75 0 0.5 Uani 0.00583(18) 8 0.022(2) d ? ? ?
Fe21 Fe 0.75 0 0.5 Uani 0.00583(18) 8 0.049(2) d ? ? ?
Ti22 Ti 0.75 0 0.5 Uani 0.00583(18) 16 0.0277(10) d ? ? ?
Fe22 Fe 0.75 0 0.5 Uani 0.00583(18) 16 0.0080(10) d ? ? ?
Ti23 Ti 0.75 0 0.5 Uani 0.00583(18) 16 0.0341(9) d ? ? ?
Fe23 Fe 0.75 0 0.5 Uani 0.00583(18) 16 0.0016(9) d ? ? ?
O1 O -0.0005(3) 0.0064(4) 0.5558(5) Uani 0.0112(5) 16 0.2143 d ? ? ?
O2 O 0.2259(3) 0.2154(4) 0.2099(4) Uani 0.0103(5) 16 0.25 d ? ? ?
O3 O 0.7756(3) 0.2090(4) 0.2061(4) Uani 0.0098(5) 16 0.25 d ? ? ?

ADP components: [ Help ]

Atom site label Atom site symbol U11 U22 U33 U12 U13 U23
La1 La 0.00496(10) 0.01339(8) 0.00745(13) 0.00006(9) -0.00025(13) -0.00182(7)
La2 La 0.00357(13) 0.01779(15) 0.00616(19) -0.00013(18) -0.00067(17) -0.00226(14)
La3 La 0.00384(15) 0.0290(2) 0.0145(3) -0.0001(2) -0.0002(2) -0.00762(18)
Ti11 Ti 0.0044(3) 0.0095(2) 0.0040(4) -0.0021(5) -0.0001(4) 0.00011(19)
Fe11 Fe 0.0044(3) 0.0095(2) 0.0040(4) -0.0021(5) -0.0001(4) 0.00011(19)
Ti12 Ti 0.0044(3) 0.0095(2) 0.0040(4) -0.0021(5) -0.0001(4) 0.00011(19)
Fe12 Fe 0.0044(3) 0.0095(2) 0.0040(4) -0.0021(5) -0.0001(4) 0.00011(19)
Ti13 Ti 0.0044(3) 0.0095(2) 0.0040(4) -0.0021(5) -0.0001(4) 0.00011(19)
Fe13 Fe 0.0044(3) 0.0095(2) 0.0040(4) -0.0021(5) -0.0001(4) 0.00011(19)
Ti21 Ti 0.0043(3) 0.0093(2) 0.0039(4) -0.0022(5) 0.0001(4) 0.00073(19)
Fe21 Fe 0.0043(3) 0.0093(2) 0.0039(4) -0.0022(5) 0.0001(4) 0.00073(19)
Ti22 Ti 0.0043(3) 0.0093(2) 0.0039(4) -0.0022(5) 0.0001(4) 0.00073(19)
Fe22 Fe 0.0043(3) 0.0093(2) 0.0039(4) -0.0022(5) 0.0001(4) 0.00073(19)
Ti23 Ti 0.0043(3) 0.0093(2) 0.0039(4) -0.0022(5) 0.0001(4) 0.00073(19)
Fe23 Fe 0.0043(3) 0.0093(2) 0.0039(4) -0.0022(5) 0.0001(4) 0.00073(19)
O1 O 0.0014(8) 0.0201(9) 0.0122(11) 0.0005(8) -0.0001(6) 0.0000(7)
O2 O 0.0109(11) 0.0158(8) 0.0043(9) -0.0003(7) 0.0007(7) 0.0024(6)
O3 O 0.0090(10) 0.0156(8) 0.0049(9) 0.0001(6) 0.0012(6) 0.0030(6)

Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): [ Help ]

Wave vector code q_1
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12

Definition of ortho-harmonics in crenel intervals: [ Help ]

Ortho set id Center (x0) Width Completeness
1 0.000000 0.142857 0.950000
2 0.110398 0.035714 0.950000
3 -0.106031 0.035714 0.950000
4 0.000000 0.214286 0.950000
5 0.000000 0.250000 0.950000
6 0.000000 0.250000 0.950000

Occupation crenel coefficients: [ Help ]

Atom site label Center (x0) Width
La1 0 0.1429
La2 0.110398(6) 0.0357
La3 -0.106031(8) 0.0357
Ti11 0 0.0714
Fe11 0 0.0714
Ti12 0.0536 0.0357
Fe12 0.0536 0.0357
Ti13 0.0893 0.0357
Fe13 0.0893 0.0357
Ti21 0 0.0714
Fe21 0 0.0714
Ti22 0.0536 0.0357
Fe22 0.0536 0.0357
Ti23 0.0893 0.0357
Fe23 0.0893 0.0357
O1 0 0.2143
O2 0 0.25
O3 0 0.25

Definition of the displacive (translational) Fourier series: [ Help ]

Modulation code Atom site label Displacement axis Wave vector code
Ti11x1 Ti11 x 1
Ti11y1 Ti11 y 1
Ti11z1 Ti11 z 1
Ti11x2 Ti11 x 2
Ti11y2 Ti11 y 2
Ti11z2 Ti11 z 2
Ti11x3 Ti11 x 3
Ti11y3 Ti11 y 3
Ti11z3 Ti11 z 3
Ti11x4 Ti11 x 4
Ti11y4 Ti11 y 4
Ti11z4 Ti11 z 4
Ti11x5 Ti11 x 5
Ti11y5 Ti11 y 5
Ti11z5 Ti11 z 5
Ti11x6 Ti11 x 6
Ti11y6 Ti11 y 6
Ti11z6 Ti11 z 6
Ti11x7 Ti11 x 7
Ti11y7 Ti11 y 7
Ti11z7 Ti11 z 7
Ti11x8 Ti11 x 8
Ti11y8 Ti11 y 8
Ti11z8 Ti11 z 8
Ti11x9 Ti11 x 9
Ti11y9 Ti11 y 9
Ti11z9 Ti11 z 9
Ti11x10 Ti11 x 10
Ti11y10 Ti11 y 10
Ti11z10 Ti11 z 10
Ti11x11 Ti11 x 11
Ti11y11 Ti11 y 11
Ti11z11 Ti11 z 11
Ti11x12 Ti11 x 12
Ti11y12 Ti11 y 12
Ti11z12 Ti11 z 12
Fe11x1 Fe11 x 1
Fe11y1 Fe11 y 1
Fe11z1 Fe11 z 1
Fe11x2 Fe11 x 2
Fe11y2 Fe11 y 2
Fe11z2 Fe11 z 2
Fe11x3 Fe11 x 3
Fe11y3 Fe11 y 3
Fe11z3 Fe11 z 3
Fe11x4 Fe11 x 4
Fe11y4 Fe11 y 4
Fe11z4 Fe11 z 4
Fe11x5 Fe11 x 5
Fe11y5 Fe11 y 5
Fe11z5 Fe11 z 5
Fe11x6 Fe11 x 6
Fe11y6 Fe11 y 6
Fe11z6 Fe11 z 6
Fe11x7 Fe11 x 7
Fe11y7 Fe11 y 7
Fe11z7 Fe11 z 7
Fe11x8 Fe11 x 8
Fe11y8 Fe11 y 8
Fe11z8 Fe11 z 8
Fe11x9 Fe11 x 9
Fe11y9 Fe11 y 9
Fe11z9 Fe11 z 9
Fe11x10 Fe11 x 10
Fe11y10 Fe11 y 10
Fe11z10 Fe11 z 10
Fe11x11 Fe11 x 11
Fe11y11 Fe11 y 11
Fe11z11 Fe11 z 11
Fe11x12 Fe11 x 12
Fe11y12 Fe11 y 12
Fe11z12 Fe11 z 12
Ti12x1 Ti12 x 1
Ti12y1 Ti12 y 1
Ti12z1 Ti12 z 1
Ti12x2 Ti12 x 2
Ti12y2 Ti12 y 2
Ti12z2 Ti12 z 2
Ti12x3 Ti12 x 3
Ti12y3 Ti12 y 3
Ti12z3 Ti12 z 3
Ti12x4 Ti12 x 4
Ti12y4 Ti12 y 4
Ti12z4 Ti12 z 4
Ti12x5 Ti12 x 5
Ti12y5 Ti12 y 5
Ti12z5 Ti12 z 5
Ti12x6 Ti12 x 6
Ti12y6 Ti12 y 6
Ti12z6 Ti12 z 6
Ti12x7 Ti12 x 7
Ti12y7 Ti12 y 7
Ti12z7 Ti12 z 7
Ti12x8 Ti12 x 8
Ti12y8 Ti12 y 8
Ti12z8 Ti12 z 8
Ti12x9 Ti12 x 9
Ti12y9 Ti12 y 9
Ti12z9 Ti12 z 9
Ti12x10 Ti12 x 10
Ti12y10 Ti12 y 10
Ti12z10 Ti12 z 10
Ti12x11 Ti12 x 11
Ti12y11 Ti12 y 11
Ti12z11 Ti12 z 11
Ti12x12 Ti12 x 12
Ti12y12 Ti12 y 12
Ti12z12 Ti12 z 12
Fe12x1 Fe12 x 1
Fe12y1 Fe12 y 1
Fe12z1 Fe12 z 1
Fe12x2 Fe12 x 2
Fe12y2 Fe12 y 2
Fe12z2 Fe12 z 2
Fe12x3 Fe12 x 3
Fe12y3 Fe12 y 3
Fe12z3 Fe12 z 3
Fe12x4 Fe12 x 4
Fe12y4 Fe12 y 4
Fe12z4 Fe12 z 4
Fe12x5 Fe12 x 5
Fe12y5 Fe12 y 5
Fe12z5 Fe12 z 5
Fe12x6 Fe12 x 6
Fe12y6 Fe12 y 6
Fe12z6 Fe12 z 6
Fe12x7 Fe12 x 7
Fe12y7 Fe12 y 7
Fe12z7 Fe12 z 7
Fe12x8 Fe12 x 8
Fe12y8 Fe12 y 8
Fe12z8 Fe12 z 8
Fe12x9 Fe12 x 9
Fe12y9 Fe12 y 9
Fe12z9 Fe12 z 9
Fe12x10 Fe12 x 10
Fe12y10 Fe12 y 10
Fe12z10 Fe12 z 10
Fe12x11 Fe12 x 11
Fe12y11 Fe12 y 11
Fe12z11 Fe12 z 11
Fe12x12 Fe12 x 12
Fe12y12 Fe12 y 12
Fe12z12 Fe12 z 12
Ti13x1 Ti13 x 1
Ti13y1 Ti13 y 1
Ti13z1 Ti13 z 1
Ti13x2 Ti13 x 2
Ti13y2 Ti13 y 2
Ti13z2 Ti13 z 2
Ti13x3 Ti13 x 3
Ti13y3 Ti13 y 3
Ti13z3 Ti13 z 3
Ti13x4 Ti13 x 4
Ti13y4 Ti13 y 4
Ti13z4 Ti13 z 4
Ti13x5 Ti13 x 5
Ti13y5 Ti13 y 5
Ti13z5 Ti13 z 5
Ti13x6 Ti13 x 6
Ti13y6 Ti13 y 6
Ti13z6 Ti13 z 6
Ti13x7 Ti13 x 7
Ti13y7 Ti13 y 7
Ti13z7 Ti13 z 7
Ti13x8 Ti13 x 8
Ti13y8 Ti13 y 8
Ti13z8 Ti13 z 8
Ti13x9 Ti13 x 9
Ti13y9 Ti13 y 9
Ti13z9 Ti13 z 9
Ti13x10 Ti13 x 10
Ti13y10 Ti13 y 10
Ti13z10 Ti13 z 10
Ti13x11 Ti13 x 11
Ti13y11 Ti13 y 11
Ti13z11 Ti13 z 11
Ti13x12 Ti13 x 12
Ti13y12 Ti13 y 12
Ti13z12 Ti13 z 12
Fe13x1 Fe13 x 1
Fe13y1 Fe13 y 1
Fe13z1 Fe13 z 1
Fe13x2 Fe13 x 2
Fe13y2 Fe13 y 2
Fe13z2 Fe13 z 2
Fe13x3 Fe13 x 3
Fe13y3 Fe13 y 3
Fe13z3 Fe13 z 3
Fe13x4 Fe13 x 4
Fe13y4 Fe13 y 4
Fe13z4 Fe13 z 4
Fe13x5 Fe13 x 5
Fe13y5 Fe13 y 5
Fe13z5 Fe13 z 5
Fe13x6 Fe13 x 6
Fe13y6 Fe13 y 6
Fe13z6 Fe13 z 6
Fe13x7 Fe13 x 7
Fe13y7 Fe13 y 7
Fe13z7 Fe13 z 7
Fe13x8 Fe13 x 8
Fe13y8 Fe13 y 8
Fe13z8 Fe13 z 8
Fe13x9 Fe13 x 9
Fe13y9 Fe13 y 9
Fe13z9 Fe13 z 9
Fe13x10 Fe13 x 10
Fe13y10 Fe13 y 10
Fe13z10 Fe13 z 10
Fe13x11 Fe13 x 11
Fe13y11 Fe13 y 11
Fe13z11 Fe13 z 11
Fe13x12 Fe13 x 12
Fe13y12 Fe13 y 12
Fe13z12 Fe13 z 12
Ti21x1 Ti21 x 1
Ti21y1 Ti21 y 1
Ti21z1 Ti21 z 1
Ti21x2 Ti21 x 2
Ti21y2 Ti21 y 2
Ti21z2 Ti21 z 2
Ti21x3 Ti21 x 3
Ti21y3 Ti21 y 3
Ti21z3 Ti21 z 3
Ti21x4 Ti21 x 4
Ti21y4 Ti21 y 4
Ti21z4 Ti21 z 4
Ti21x5 Ti21 x 5
Ti21y5 Ti21 y 5
Ti21z5 Ti21 z 5
Ti21x6 Ti21 x 6
Ti21y6 Ti21 y 6
Ti21z6 Ti21 z 6
Ti21x7 Ti21 x 7
Ti21y7 Ti21 y 7
Ti21z7 Ti21 z 7
Ti21x8 Ti21 x 8
Ti21y8 Ti21 y 8
Ti21z8 Ti21 z 8
Ti21x9 Ti21 x 9
Ti21y9 Ti21 y 9
Ti21z9 Ti21 z 9
Ti21x10 Ti21 x 10
Ti21y10 Ti21 y 10
Ti21z10 Ti21 z 10
Ti21x11 Ti21 x 11
Ti21y11 Ti21 y 11
Ti21z11 Ti21 z 11
Ti21x12 Ti21 x 12
Ti21y12 Ti21 y 12
Ti21z12 Ti21 z 12
Fe21x1 Fe21 x 1
Fe21y1 Fe21 y 1
Fe21z1 Fe21 z 1
Fe21x2 Fe21 x 2
Fe21y2 Fe21 y 2
Fe21z2 Fe21 z 2
Fe21x3 Fe21 x 3
Fe21y3 Fe21 y 3
Fe21z3 Fe21 z 3
Fe21x4 Fe21 x 4
Fe21y4 Fe21 y 4
Fe21z4 Fe21 z 4
Fe21x5 Fe21 x 5
Fe21y5 Fe21 y 5
Fe21z5 Fe21 z 5
Fe21x6 Fe21 x 6
Fe21y6 Fe21 y 6
Fe21z6 Fe21 z 6
Fe21x7 Fe21 x 7
Fe21y7 Fe21 y 7
Fe21z7 Fe21 z 7
Fe21x8 Fe21 x 8
Fe21y8 Fe21 y 8
Fe21z8 Fe21 z 8
Fe21x9 Fe21 x 9
Fe21y9 Fe21 y 9
Fe21z9 Fe21 z 9
Fe21x10 Fe21 x 10
Fe21y10 Fe21 y 10
Fe21z10 Fe21 z 10
Fe21x11 Fe21 x 11
Fe21y11 Fe21 y 11
Fe21z11 Fe21 z 11
Fe21x12 Fe21 x 12
Fe21y12 Fe21 y 12
Fe21z12 Fe21 z 12
Ti22x1 Ti22 x 1
Ti22y1 Ti22 y 1
Ti22z1 Ti22 z 1
Ti22x2 Ti22 x 2
Ti22y2 Ti22 y 2
Ti22z2 Ti22 z 2
Ti22x3 Ti22 x 3
Ti22y3 Ti22 y 3
Ti22z3 Ti22 z 3
Ti22x4 Ti22 x 4
Ti22y4 Ti22 y 4
Ti22z4 Ti22 z 4
Ti22x5 Ti22 x 5
Ti22y5 Ti22 y 5
Ti22z5 Ti22 z 5
Ti22x6 Ti22 x 6
Ti22y6 Ti22 y 6
Ti22z6 Ti22 z 6
Ti22x7 Ti22 x 7
Ti22y7 Ti22 y 7
Ti22z7 Ti22 z 7
Ti22x8 Ti22 x 8
Ti22y8 Ti22 y 8
Ti22z8 Ti22 z 8
Ti22x9 Ti22 x 9
Ti22y9 Ti22 y 9
Ti22z9 Ti22 z 9
Ti22x10 Ti22 x 10
Ti22y10 Ti22 y 10
Ti22z10 Ti22 z 10
Ti22x11 Ti22 x 11
Ti22y11 Ti22 y 11
Ti22z11 Ti22 z 11
Ti22x12 Ti22 x 12
Ti22y12 Ti22 y 12
Ti22z12 Ti22 z 12
Fe22x1 Fe22 x 1
Fe22y1 Fe22 y 1
Fe22z1 Fe22 z 1
Fe22x2 Fe22 x 2
Fe22y2 Fe22 y 2
Fe22z2 Fe22 z 2
Fe22x3 Fe22 x 3
Fe22y3 Fe22 y 3
Fe22z3 Fe22 z 3
Fe22x4 Fe22 x 4
Fe22y4 Fe22 y 4
Fe22z4 Fe22 z 4
Fe22x5 Fe22 x 5
Fe22y5 Fe22 y 5
Fe22z5 Fe22 z 5
Fe22x6 Fe22 x 6
Fe22y6 Fe22 y 6
Fe22z6 Fe22 z 6
Fe22x7 Fe22 x 7
Fe22y7 Fe22 y 7
Fe22z7 Fe22 z 7
Fe22x8 Fe22 x 8
Fe22y8 Fe22 y 8
Fe22z8 Fe22 z 8
Fe22x9 Fe22 x 9
Fe22y9 Fe22 y 9
Fe22z9 Fe22 z 9
Fe22x10 Fe22 x 10
Fe22y10 Fe22 y 10
Fe22z10 Fe22 z 10
Fe22x11 Fe22 x 11
Fe22y11 Fe22 y 11
Fe22z11 Fe22 z 11
Fe22x12 Fe22 x 12
Fe22y12 Fe22 y 12
Fe22z12 Fe22 z 12
Ti23x1 Ti23 x 1
Ti23y1 Ti23 y 1
Ti23z1 Ti23 z 1
Ti23x2 Ti23 x 2
Ti23y2 Ti23 y 2
Ti23z2 Ti23 z 2
Ti23x3 Ti23 x 3
Ti23y3 Ti23 y 3
Ti23z3 Ti23 z 3
Ti23x4 Ti23 x 4
Ti23y4 Ti23 y 4
Ti23z4 Ti23 z 4
Ti23x5 Ti23 x 5
Ti23y5 Ti23 y 5
Ti23z5 Ti23 z 5
Ti23x6 Ti23 x 6
Ti23y6 Ti23 y 6
Ti23z6 Ti23 z 6
Ti23x7 Ti23 x 7
Ti23y7 Ti23 y 7
Ti23z7 Ti23 z 7
Ti23x8 Ti23 x 8
Ti23y8 Ti23 y 8
Ti23z8 Ti23 z 8
Ti23x9 Ti23 x 9
Ti23y9 Ti23 y 9
Ti23z9 Ti23 z 9
Ti23x10 Ti23 x 10
Ti23y10 Ti23 y 10
Ti23z10 Ti23 z 10
Ti23x11 Ti23 x 11
Ti23y11 Ti23 y 11
Ti23z11 Ti23 z 11
Ti23x12 Ti23 x 12
Ti23y12 Ti23 y 12
Ti23z12 Ti23 z 12
Fe23x1 Fe23 x 1
Fe23y1 Fe23 y 1
Fe23z1 Fe23 z 1
Fe23x2 Fe23 x 2
Fe23y2 Fe23 y 2
Fe23z2 Fe23 z 2
Fe23x3 Fe23 x 3
Fe23y3 Fe23 y 3
Fe23z3 Fe23 z 3
Fe23x4 Fe23 x 4
Fe23y4 Fe23 y 4
Fe23z4 Fe23 z 4
Fe23x5 Fe23 x 5
Fe23y5 Fe23 y 5
Fe23z5 Fe23 z 5
Fe23x6 Fe23 x 6
Fe23y6 Fe23 y 6
Fe23z6 Fe23 z 6
Fe23x7 Fe23 x 7
Fe23y7 Fe23 y 7
Fe23z7 Fe23 z 7
Fe23x8 Fe23 x 8
Fe23y8 Fe23 y 8
Fe23z8 Fe23 z 8
Fe23x9 Fe23 x 9
Fe23y9 Fe23 y 9
Fe23z9 Fe23 z 9
Fe23x10 Fe23 x 10
Fe23y10 Fe23 y 10
Fe23z10 Fe23 z 10
Fe23x11 Fe23 x 11
Fe23y11 Fe23 y 11
Fe23z11 Fe23 z 11
Fe23x12 Fe23 x 12
Fe23y12 Fe23 y 12
Fe23z12 Fe23 z 12

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ti11x1 0 -0.0070(7)
Ti11y1 0 0.1431(4)
Ti11z1 0 -0.0612(5)
Ti11x2 0 0
Ti11y2 0 0
Ti11z2 0 0
Ti11x3 0 0
Ti11y3 0 0
Ti11z3 0 0
Ti11x4 0 0
Ti11y4 0 0
Ti11z4 0 0
Ti11x5 0 0
Ti11y5 0 0
Ti11z5 0 0
Ti11x6 0 0.0007(4)
Ti11y6 0 0.01125(19)
Ti11z6 0 0.0226(2)
Ti11x7 0 0
Ti11y7 0 0
Ti11z7 0 0
Ti11x8 0 0
Ti11y8 0 0
Ti11z8 0 0
Ti11x9 0 0
Ti11y9 0 0
Ti11z9 0 0
Ti11x10 0 0
Ti11y10 0 0
Ti11z10 0 0
Ti11x11 0 0
Ti11y11 0 0
Ti11z11 0 0
Ti11x12 0 0.0011(2)
Ti11y12 0 -0.00793(14)
Ti11z12 0 -0.0114(3)
Fe11x1 0 -0.0070(7)
Fe11y1 0 0.1431(4)
Fe11z1 0 -0.0612(5)
Fe11x2 0 0
Fe11y2 0 0
Fe11z2 0 0
Fe11x3 0 0
Fe11y3 0 0
Fe11z3 0 0
Fe11x4 0 0
Fe11y4 0 0
Fe11z4 0 0
Fe11x5 0 0
Fe11y5 0 0
Fe11z5 0 0
Fe11x6 0 0.0007(4)
Fe11y6 0 0.01125(19)
Fe11z6 0 0.0226(2)
Fe11x7 0 0
Fe11y7 0 0
Fe11z7 0 0
Fe11x8 0 0
Fe11y8 0 0
Fe11z8 0 0
Fe11x9 0 0
Fe11y9 0 0
Fe11z9 0 0
Fe11x10 0 0
Fe11y10 0 0
Fe11z10 0 0
Fe11x11 0 0
Fe11y11 0 0
Fe11z11 0 0
Fe11x12 0 0.0011(2)
Fe11y12 0 -0.00793(14)
Fe11z12 0 -0.0114(3)
Ti12x1 0 -0.0070(7)
Ti12y1 0 0.1431(4)
Ti12z1 0 -0.0612(5)
Ti12x2 0 0
Ti12y2 0 0
Ti12z2 0 0
Ti12x3 0 0
Ti12y3 0 0
Ti12z3 0 0
Ti12x4 0 0
Ti12y4 0 0
Ti12z4 0 0
Ti12x5 0 0
Ti12y5 0 0
Ti12z5 0 0
Ti12x6 0 0.0007(4)
Ti12y6 0 0.01125(19)
Ti12z6 0 0.0226(2)
Ti12x7 0 0
Ti12y7 0 0
Ti12z7 0 0
Ti12x8 0 0
Ti12y8 0 0
Ti12z8 0 0
Ti12x9 0 0
Ti12y9 0 0
Ti12z9 0 0
Ti12x10 0 0
Ti12y10 0 0
Ti12z10 0 0
Ti12x11 0 0
Ti12y11 0 0
Ti12z11 0 0
Ti12x12 0 0.0011(2)
Ti12y12 0 -0.00793(14)
Ti12z12 0 -0.0114(3)
Fe12x1 0 -0.0070(7)
Fe12y1 0 0.1431(4)
Fe12z1 0 -0.0612(5)
Fe12x2 0 0
Fe12y2 0 0
Fe12z2 0 0
Fe12x3 0 0
Fe12y3 0 0
Fe12z3 0 0
Fe12x4 0 0
Fe12y4 0 0
Fe12z4 0 0
Fe12x5 0 0
Fe12y5 0 0
Fe12z5 0 0
Fe12x6 0 0.0007(4)
Fe12y6 0 0.01125(19)
Fe12z6 0 0.0226(2)
Fe12x7 0 0
Fe12y7 0 0
Fe12z7 0 0
Fe12x8 0 0
Fe12y8 0 0
Fe12z8 0 0
Fe12x9 0 0
Fe12y9 0 0
Fe12z9 0 0
Fe12x10 0 0
Fe12y10 0 0
Fe12z10 0 0
Fe12x11 0 0
Fe12y11 0 0
Fe12z11 0 0
Fe12x12 0 0.0011(2)
Fe12y12 0 -0.00793(14)
Fe12z12 0 -0.0114(3)
Ti13x1 0 -0.0070(7)
Ti13y1 0 0.1431(4)
Ti13z1 0 -0.0612(5)
Ti13x2 0 0
Ti13y2 0 0
Ti13z2 0 0
Ti13x3 0 0
Ti13y3 0 0
Ti13z3 0 0
Ti13x4 0 0
Ti13y4 0 0
Ti13z4 0 0
Ti13x5 0 0
Ti13y5 0 0
Ti13z5 0 0
Ti13x6 0 0.0007(4)
Ti13y6 0 0.01125(19)
Ti13z6 0 0.0226(2)
Ti13x7 0 0
Ti13y7 0 0
Ti13z7 0 0
Ti13x8 0 0
Ti13y8 0 0
Ti13z8 0 0
Ti13x9 0 0
Ti13y9 0 0
Ti13z9 0 0
Ti13x10 0 0
Ti13y10 0 0
Ti13z10 0 0
Ti13x11 0 0
Ti13y11 0 0
Ti13z11 0 0
Ti13x12 0 0.0011(2)
Ti13y12 0 -0.00793(14)
Ti13z12 0 -0.0114(3)
Fe13x1 0 -0.0070(7)
Fe13y1 0 0.1431(4)
Fe13z1 0 -0.0612(5)
Fe13x2 0 0
Fe13y2 0 0
Fe13z2 0 0
Fe13x3 0 0
Fe13y3 0 0
Fe13z3 0 0
Fe13x4 0 0
Fe13y4 0 0
Fe13z4 0 0
Fe13x5 0 0
Fe13y5 0 0
Fe13z5 0 0
Fe13x6 0 0.0007(4)
Fe13y6 0 0.01125(19)
Fe13z6 0 0.0226(2)
Fe13x7 0 0
Fe13y7 0 0
Fe13z7 0 0
Fe13x8 0 0
Fe13y8 0 0
Fe13z8 0 0
Fe13x9 0 0
Fe13y9 0 0
Fe13z9 0 0
Fe13x10 0 0
Fe13y10 0 0
Fe13z10 0 0
Fe13x11 0 0
Fe13y11 0 0
Fe13z11 0 0
Fe13x12 0 0.0011(2)
Fe13y12 0 -0.00793(14)
Fe13z12 0 -0.0114(3)
Ti21x1 0 -0.0021(7)
Ti21y1 0 0.1559(4)
Ti21z1 0 -0.0646(5)
Ti21x2 0 0
Ti21y2 0 0
Ti21z2 0 0
Ti21x3 0 0
Ti21y3 0 0
Ti21z3 0 0
Ti21x4 0 0
Ti21y4 0 0
Ti21z4 0 0
Ti21x5 0 0
Ti21y5 0 0
Ti21z5 0 0
Ti21x6 0 -0.0013(3)
Ti21y6 0 0.01001(19)
Ti21z6 0 0.0224(2)
Ti21x7 0 0
Ti21y7 0 0
Ti21z7 0 0
Ti21x8 0 0
Ti21y8 0 0
Ti21z8 0 0
Ti21x9 0 0
Ti21y9 0 0
Ti21z9 0 0
Ti21x10 0 0
Ti21y10 0 0
Ti21z10 0 0
Ti21x11 0 0
Ti21y11 0 0
Ti21z11 0 0
Ti21x12 0 0.0030(2)
Ti21y12 0 -0.00857(14)
Ti21z12 0 -0.0114(3)
Fe21x1 0 -0.0021(7)
Fe21y1 0 0.1559(4)
Fe21z1 0 -0.0646(5)
Fe21x2 0 0
Fe21y2 0 0
Fe21z2 0 0
Fe21x3 0 0
Fe21y3 0 0
Fe21z3 0 0
Fe21x4 0 0
Fe21y4 0 0
Fe21z4 0 0
Fe21x5 0 0
Fe21y5 0 0
Fe21z5 0 0
Fe21x6 0 -0.0013(3)
Fe21y6 0 0.01001(19)
Fe21z6 0 0.0224(2)
Fe21x7 0 0
Fe21y7 0 0
Fe21z7 0 0
Fe21x8 0 0
Fe21y8 0 0
Fe21z8 0 0
Fe21x9 0 0
Fe21y9 0 0
Fe21z9 0 0
Fe21x10 0 0
Fe21y10 0 0
Fe21z10 0 0
Fe21x11 0 0
Fe21y11 0 0
Fe21z11 0 0
Fe21x12 0 0.0030(2)
Fe21y12 0 -0.00857(14)
Fe21z12 0 -0.0114(3)
Ti22x1 0 -0.0021(7)
Ti22y1 0 0.1559(4)
Ti22z1 0 -0.0646(5)
Ti22x2 0 0
Ti22y2 0 0
Ti22z2 0 0
Ti22x3 0 0
Ti22y3 0 0
Ti22z3 0 0
Ti22x4 0 0
Ti22y4 0 0
Ti22z4 0 0
Ti22x5 0 0
Ti22y5 0 0
Ti22z5 0 0
Ti22x6 0 -0.0013(3)
Ti22y6 0 0.01001(19)
Ti22z6 0 0.0224(2)
Ti22x7 0 0
Ti22y7 0 0
Ti22z7 0 0
Ti22x8 0 0
Ti22y8 0 0
Ti22z8 0 0
Ti22x9 0 0
Ti22y9 0 0
Ti22z9 0 0
Ti22x10 0 0
Ti22y10 0 0
Ti22z10 0 0
Ti22x11 0 0
Ti22y11 0 0
Ti22z11 0 0
Ti22x12 0 0.0030(2)
Ti22y12 0 -0.00857(14)
Ti22z12 0 -0.0114(3)
Fe22x1 0 -0.0021(7)
Fe22y1 0 0.1559(4)
Fe22z1 0 -0.0646(5)
Fe22x2 0 0
Fe22y2 0 0
Fe22z2 0 0
Fe22x3 0 0
Fe22y3 0 0
Fe22z3 0 0
Fe22x4 0 0
Fe22y4 0 0
Fe22z4 0 0
Fe22x5 0 0
Fe22y5 0 0
Fe22z5 0 0
Fe22x6 0 -0.0013(3)
Fe22y6 0 0.01001(19)
Fe22z6 0 0.0224(2)
Fe22x7 0 0
Fe22y7 0 0
Fe22z7 0 0
Fe22x8 0 0
Fe22y8 0 0
Fe22z8 0 0
Fe22x9 0 0
Fe22y9 0 0
Fe22z9 0 0
Fe22x10 0 0
Fe22y10 0 0
Fe22z10 0 0
Fe22x11 0 0
Fe22y11 0 0
Fe22z11 0 0
Fe22x12 0 0.0030(2)
Fe22y12 0 -0.00857(14)
Fe22z12 0 -0.0114(3)
Ti23x1 0 -0.0021(7)
Ti23y1 0 0.1559(4)
Ti23z1 0 -0.0646(5)
Ti23x2 0 0
Ti23y2 0 0
Ti23z2 0 0
Ti23x3 0 0
Ti23y3 0 0
Ti23z3 0 0
Ti23x4 0 0
Ti23y4 0 0
Ti23z4 0 0
Ti23x5 0 0
Ti23y5 0 0
Ti23z5 0 0
Ti23x6 0 -0.0013(3)
Ti23y6 0 0.01001(19)
Ti23z6 0 0.0224(2)
Ti23x7 0 0
Ti23y7 0 0
Ti23z7 0 0
Ti23x8 0 0
Ti23y8 0 0
Ti23z8 0 0
Ti23x9 0 0
Ti23y9 0 0
Ti23z9 0 0
Ti23x10 0 0
Ti23y10 0 0
Ti23z10 0 0
Ti23x11 0 0
Ti23y11 0 0
Ti23z11 0 0
Ti23x12 0 0.0030(2)
Ti23y12 0 -0.00857(14)
Ti23z12 0 -0.0114(3)
Fe23x1 0 -0.0021(7)
Fe23y1 0 0.1559(4)
Fe23z1 0 -0.0646(5)
Fe23x2 0 0
Fe23y2 0 0
Fe23z2 0 0
Fe23x3 0 0
Fe23y3 0 0
Fe23z3 0 0
Fe23x4 0 0
Fe23y4 0 0
Fe23z4 0 0
Fe23x5 0 0
Fe23y5 0 0
Fe23z5 0 0
Fe23x6 0 -0.0013(3)
Fe23y6 0 0.01001(19)
Fe23z6 0 0.0224(2)
Fe23x7 0 0
Fe23y7 0 0
Fe23z7 0 0
Fe23x8 0 0
Fe23y8 0 0
Fe23z8 0 0
Fe23x9 0 0
Fe23y9 0 0
Fe23z9 0 0
Fe23x10 0 0
Fe23y10 0 0
Fe23z10 0 0
Fe23x11 0 0
Fe23y11 0 0
Fe23z11 0 0
Fe23x12 0 0.0030(2)
Fe23y12 0 -0.00857(14)
Fe23z12 0 -0.0114(3)

Displacive (translational) ortho-harmonics coefficients: [ Help ]

Atom site label Displacement axis Ortho set id Ortho set order Ortho set coefficient
La1 x 1 1 0.00008(10)
La1 y 1 1 0.03829(4)
La1 z 1 1 0.00040(6)
La1 x 1 2 0.00015(3)
La1 y 1 2 -0.00060(4)
La1 z 1 2 0.00051(4)
O1 x 4 1 0.0000(5)
O1 y 4 1 0.0221(6)
O1 z 4 1 -0.0105(5)
O1 x 4 2 0.0004(3)
O1 y 4 2 0.0077(5)
O1 z 4 2 0.0058(5)
O1 x 4 3 0.0009(6)
O1 y 4 3 -0.0053(8)
O1 z 4 3 0.0056(8)
O1 x 4 4 0.0004(4)
O1 y 4 4 -0.0061(5)
O1 z 4 4 -0.0012(6)
O1 x 4 5 -0.0004(8)
O1 y 4 5 0.0103(10)
O1 z 4 5 0.0030(9)
O1 x 4 6 0
O1 y 4 6 0
O1 z 4 6 0
O2 x 5 1 0.0016(3)
O2 y 5 1 0.0345(4)
O2 z 5 1 0.0013(4)
O2 x 5 2 -0.0086(4)
O2 y 5 2 -0.0040(4)
O2 z 5 2 0.0142(5)
O2 x 5 3 0.0056(4)
O2 y 5 3 -0.0047(5)
O2 z 5 3 -0.0062(5)
O2 x 5 4 0.0029(3)
O2 y 5 4 0.0083(5)
O2 z 5 4 -0.0040(5)
O2 x 5 5 -0.0074(4)
O2 y 5 5 0.0065(6)
O2 z 5 5 0.0030(5)
O2 x 5 6 0
O2 y 5 6 0
O2 z 5 6 0
O3 x 6 1 -0.0018(3)
O3 y 6 1 0.0372(4)
O3 z 6 1 0.0008(4)
O3 x 6 2 0.0061(3)
O3 y 6 2 0.0022(4)
O3 z 6 2 0.0164(5)
O3 x 6 3 -0.0056(4)
O3 y 6 3 -0.0021(5)
O3 z 6 3 -0.0063(5)
O3 x 6 4 -0.0015(3)
O3 y 6 4 0.0048(5)
O3 z 6 4 -0.0042(5)
O3 x 6 5 0.0063(4)
O3 y 6 5 0.0035(6)
O3 z 6 5 0.0032(5)
O3 x 6 6 0
O3 y 6 6 0
O3 z 6 6 0

ADP ortho-harmonics coefficients: [ Help ]

Atom site label Tensor element Ortho set id Ortho set order Ortho set coefficient
La1 U11 1 1 0.00044(6)
La1 U22 1 1 0.00055(7)
La1 U33 1 1 0.00106(9)
La1 U12 1 1 0.00013(9)
La1 U13 1 1 0.00007(6)
La1 U23 1 1 -0.00020(10)
La1 U11 1 2 0.00071(7)
La1 U22 1 2 0.00058(7)
La1 U33 1 2 -0.00092(10)
La1 U12 1 2 -0.00005(11)
La1 U13 1 2 0.00031(16)
La1 U23 1 2 0.00048(8)
La1 U11 1 3 -0.00029(9)
La1 U22 1 3 0.00076(10)
La1 U33 1 3 -0.00046(12)
La1 U12 1 3 -0.00017(8)
La1 U13 1 3 -0.00013(9)
La1 U23 1 3 -0.00034(17)
La1 U11 1 4 0
La1 U22 1 4 0
La1 U33 1 4 0
La1 U12 1 4 0
La1 U13 1 4 0
La1 U23 1 4 0