Open with JSmol

Incommensurate modulation of calcium barium niobate (CBN28 and Ce:CBN28)

Authors:

Graetsch, Heribert A.; Pandey, Chandra Shekar; Schreuer, Jurgen; Burianek, Manfred; Muhlberg, Manfred

Journal:

Acta Crystallographica, Section B 68 101-106 (2012)

DOI:

https://doi.org/10.1107/S0108768111054863

B-IncStrDB ID: VI5KZDdBFj9 Entry date: 2022-01-18 Last revision: 2024-01-02

Download CIF
Open in JSmol

cbn

Chemical data

Structural Formula Sum: Ba0.720 Ca0.279 Nb2 O6 [ Help ]

Formula weight: 391.9 Da [ Help ]

Crystallographic data and experimental details

Crystal system: tetragonal [ Help ]

Space group name (H-M): X4bm [ Help ]

Superspace group name: X4bm(αα0,-αα0) [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4,x5
2 -x2,x1,x3,-x5,x4
3 -x1+1/2,x2+1/2,x3,x5,x4
4 -x1,-x2,x3,-x4,-x5
5 -x2+1/2,-x1+1/2,x3,-x4,x5
6 x2,-x1,x3,x5,-x4
7 x1+1/2,-x2+1/2,x3,-x5,-x4
8 x2+1/2,x1+1/2,x3,x4,-x5
9 x1,x2,x3+1/2,x4+1/2,x5+1/2
10 -x2,x1,x3+1/2,-x5+1/2,x4+1/2
11 -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2
12 -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2
13 -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2
14 x2,-x1,x3+1/2,x5+1/2,-x4+1/2
15 x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2
16 x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2

a: 12.4529(4) Å [ Help ]

b: 12.4529(4) Å [ Help ]

c: 7.9242(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1228.84(11) Å3 [ Help ]

Z: 10 [ Help ]

Cell determination reflection Nb.: 34896 [ Help ]

θ(min) for cell determination: 2.86 ° [ Help ]

θ(max) for cell determination: 26.44 ° [ Help ]

Cell measurement temperature: 295 K [ Help ]

Modulation dimension: 2 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.2942(9) 0.2942(9) 0.00000
2 -0.2942(9) 0.2942(9) 0.00000

μ: 10.578 mm-1 [ Help ]

Absorption correction type: analytical [ Help ]

Absorption correction remarks: CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.255 [ Help ]

Maximum transmission factor: 0.426 [ Help ]

Refinement details

Total nb. of reflections: 3291 [ Help ]

Nb. of observed reflections: 2925 [ Help ]

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

Refinement based on: F [ Help ]

R(all): 0.0306 [ Help ]

R(obs): 0.0276 [ Help ]

wR(obs): 0.0403 [ Help ]

wR(all): 0.0414 [ Help ]

S(all): 1.65 [ Help ]

Nb. of reflections: 3291 [ Help ]

Nb. of parameters: 191 [ Help ]

Number of restraints: 2 [ Help ]

Number of constraints: 7 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0289 [ Help ]

Δ/σ(mean): 0.0020 [ Help ]

Δρ(max): 0.00 e_Å-3 [ Help ]

Δρ(min): -1.00 e_Å-3 [ Help ]

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

Extinction coefficient: 63E1(3) [ Help ]

Absolute structure remarks: 1596 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.49(2) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Symmetry multiplicity Disordered cluster Disordered group
Ba Ba2 0.171994(15) 0.671994(15) 0.24577 0.01629(9) Uani d . 0.8781 8 . .
Ca Ca2 0.171994(15) 0.671994(15) 0.24577 0.01629(9) Uani d . 0.060(3) 8 . .
Ca Ca1 0 0 0.2541(5) 0.0113(5) Uani d . 0.579(7) 4 . .
Ba Ba1 0 0 0.2541(5) 0.0113(5) Uani d . 0.0359 4 . .
Nb Nb1 0 0.5 0.00597(15) 0.00596(12) Uani d . 1 4 . .
Nb Nb2 0.073295(19) 0.209981(18) 0.00107(10) 0.00681(10) Uani d . 1 16 . .
O O1 0.21533(17) 0.28467(17) -0.0166(7) 0.0101(7) Uani d . 1 8 . .
O O2 0.1387(2) 0.06880(18) -0.0257(5) 0.0215(7) Uani d . 1 16 . .
O O3 -0.00611(17) 0.34347(16) -0.0211(5) 0.0132(6) Uani d . 1 16 . .
O O4 0 0.5 0.2336(9) 0.0184(10) Uani d . 1 4 . .
O O5 0.07369(16) 0.20290(17) 0.2304(4) 0.0188(7) Uani d . 1 16 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Ba2 0.01845(15) 0.01845(15) 0.01198(19) -0.00992(10) 0.00065(18) 0.00065(18) Ba
Ca2 0.01845(15) 0.01845(15) 0.01198(19) -0.00992(10) 0.00065(18) 0.00065(18) Ca
Ca1 0.0101(7) 0.0101(7) 0.0139(10) 0 0 0 Ca
Ba1 0.0101(7) 0.0101(7) 0.0139(10) 0 0 0 Ba
Nb1 0.00588(17) 0.00588(17) 0.0061(3) -0.00086(16) 0 0 Nb
Nb2 0.00640(16) 0.00638(16) 0.00764(19) 0.00108(8) -0.0005(2) -0.0004(2) Nb
O1 0.0094(8) 0.0094(8) 0.0115(16) -0.0014(10) 0.0017(12) -0.0017(12) O
O2 0.0233(12) 0.0153(11) 0.0258(14) 0.0095(9) -0.0011(13) -0.0027(12) O
O3 0.0117(10) 0.0098(10) 0.0180(11) 0.0027(7) -0.0035(12) -0.0014(11) O
O4 0.0228(12) 0.0228(12) 0.010(2) -0.0025(15) 0 0 O
O5 0.0226(11) 0.0233(11) 0.0106(14) -0.0017(8) 0.0013(13) 0.0023(13) O

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

Wave vector code q_x q_y q_z
1 0.29420 0.29420 0.00000
2 -0.29420 0.29420 0.00000

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

Modulation code Atom site label Displacement axis Wave vector code
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ca2x1 Ca2 x 1
Ca2y1 Ca2 y 1
Ca2z1 Ca2 z 1
Ca2x2 Ca2 x 2
Ca2y2 Ca2 y 2
Ca2z2 Ca2 z 2
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Ca1x2 Ca1 x 2
Ca1y2 Ca1 y 2
Ca1z2 Ca1 z 2
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Nb1x1 Nb1 x 1
Nb1y1 Nb1 y 1
Nb1z1 Nb1 z 1
Nb1x2 Nb1 x 2
Nb1y2 Nb1 y 2
Nb1z2 Nb1 z 2
Nb2x1 Nb2 x 1
Nb2y1 Nb2 y 1
Nb2z1 Nb2 z 1
Nb2x2 Nb2 x 2
Nb2y2 Nb2 y 2
Nb2z2 Nb2 z 2
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O2x2 O2 x 2
O2y2 O2 y 2
O2z2 O2 z 2
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O4x2 O4 x 2
O4y2 O4 y 2
O4z2 O4 z 2
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O5x2 O5 x 2
O5y2 O5 y 2
O5z2 O5 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba2x1 0.000050(13) 0.000648(13)
Ba2y1 0.000050(13) 0.000648(13)
Ba2z1 0.00043(5) -0.00014(5)
Ba2x2 -0.001741(14) -0.005766(17)
Ba2y2 -0.001741(14) 0.005766(17)
Ba2z2 -0.00004(6) 0
Ca2x1 0.000050(13) 0.000648(13)
Ca2y1 0.000050(13) 0.000648(13)
Ca2z1 0.00043(5) -0.00014(5)
Ca2x2 -0.001741(14) -0.005766(17)
Ca2y2 -0.001741(14) 0.005766(17)
Ca2z2 -0.00004(6) 0
Ca1x1 0 -0.00031(8)
Ca1y1 0 0.00081(8)
Ca1z1 0.0004(2) 0
Ca1x2 0 -0.00081(8)
Ca1y2 0 -0.00031(8)
Ca1z2 0.0004(2) 0
Ba1x1 0 -0.00031(8)
Ba1y1 0 0.00081(8)
Ba1z1 0.0004(2) 0
Ba1x2 0 -0.00081(8)
Ba1y2 0 -0.00031(8)
Ba1z2 0.0004(2) 0
Nb1x1 0 -0.00012(4)
Nb1y1 0 -0.00012(4)
Nb1z1 0.00003(6) 0
Nb1x2 0 -0.00029(4)
Nb1y2 0 0.00029(4)
Nb1z2 -0.00071(6) 0
Nb2x1 -0.00130(3) -0.00061(3)
Nb2y1 0.00020(3) 0.00076(3)
Nb2z1 -0.00024(3) 0.00035(3)
Nb2x2 0.00118(3) 0.00087(3)
Nb2y2 -0.00075(3) -0.00081(3)
Nb2z2 0.00065(3) 0.00047(3)
O1x1 0.0006(2) -0.0005(2)
O1y1 -0.0006(2) -0.0005(2)
O1z1 0.0143(3) 0
O1x2 -0.0015(2) -0.0004(2)
O1y2 0.0015(2) 0.0004(2)
O1z2 -0.0088(3) -0.0055(3)
O2x1 -0.0031(3) -0.0025(3)
O2y1 -0.0014(3) -0.0014(3)
O2z1 0.0143(3) 0.0154(3)
O2x2 0.0048(3) 0.0000(3)
O2y2 0.0018(3) -0.0002(2)
O2z2 -0.0247(3) -0.0143(3)
O3x1 0.0003(2) 0.0011(2)
O3y1 0.0004(2) 0.0013(2)
O3z1 -0.0053(2) -0.0139(3)
O3x2 -0.0002(2) -0.0011(2)
O3y2 -0.0002(2) -0.0010(2)
O3z2 0.0057(2) 0.0217(3)
O4x1 0 -0.0079(2)
O4y1 0 -0.0079(2)
O4z1 -0.0005(9) 0
O4x2 0 -0.0145(3)
O4y2 0 0.0145(3)
O4z2 0.0011(8) 0
O5x1 -0.0163(2) -0.00303(18)
O5y1 0.00091(17) 0.00972(18)
O5z1 -0.0010(4) -0.0005(4)
O5x2 0.0132(2) 0.01305(19)
O5y2 -0.00638(17) -0.00919(17)
O5z2 0.0007(4) 0.0007(4)

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Ba2o1 Ba2 1
Ba2o2 Ba2 2
Ca2o1 Ca2 1
Ca2o2 Ca2 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba2o1 0.0020(10) 0.0013(10)
Ba2o2 -0.0090(10) 0
Ca2o1 0.0020(10) 0.0013(10)
Ca2o2 -0.0090(10) 0

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Ba2U111 Ba2 U11 1
Ba2U221 Ba2 U22 1
Ba2U331 Ba2 U33 1
Ba2U121 Ba2 U12 1
Ba2U131 Ba2 U13 1
Ba2U231 Ba2 U23 1
Ba2U112 Ba2 U11 2
Ba2U222 Ba2 U22 2
Ba2U332 Ba2 U33 2
Ba2U122 Ba2 U12 2
Ba2U132 Ba2 U13 2
Ba2U232 Ba2 U23 2
Ca2U111 Ca2 U11 1
Ca2U221 Ca2 U22 1
Ca2U331 Ca2 U33 1
Ca2U121 Ca2 U12 1
Ca2U131 Ca2 U13 1
Ca2U231 Ca2 U23 1
Ca2U112 Ca2 U11 2
Ca2U222 Ca2 U22 2
Ca2U332 Ca2 U33 2
Ca2U122 Ca2 U12 2
Ca2U132 Ca2 U13 2
Ca2U232 Ca2 U23 2
Ca1U111 Ca1 U11 1
Ca1U221 Ca1 U22 1
Ca1U331 Ca1 U33 1
Ca1U121 Ca1 U12 1
Ca1U131 Ca1 U13 1
Ca1U231 Ca1 U23 1
Ca1U112 Ca1 U11 2
Ca1U222 Ca1 U22 2
Ca1U332 Ca1 U33 2
Ca1U122 Ca1 U12 2
Ca1U132 Ca1 U13 2
Ca1U232 Ca1 U23 2
Ba1U111 Ba1 U11 1
Ba1U221 Ba1 U22 1
Ba1U331 Ba1 U33 1
Ba1U121 Ba1 U12 1
Ba1U131 Ba1 U13 1
Ba1U231 Ba1 U23 1
Ba1U112 Ba1 U11 2
Ba1U222 Ba1 U22 2
Ba1U332 Ba1 U33 2
Ba1U122 Ba1 U12 2
Ba1U132 Ba1 U13 2
Ba1U232 Ba1 U23 2
Nb1U111 Nb1 U11 1
Nb1U221 Nb1 U22 1
Nb1U331 Nb1 U33 1
Nb1U121 Nb1 U12 1
Nb1U131 Nb1 U13 1
Nb1U231 Nb1 U23 1
Nb1U112 Nb1 U11 2
Nb1U222 Nb1 U22 2
Nb1U332 Nb1 U33 2
Nb1U122 Nb1 U12 2
Nb1U132 Nb1 U13 2
Nb1U232 Nb1 U23 2
Nb2U111 Nb2 U11 1
Nb2U221 Nb2 U22 1
Nb2U331 Nb2 U33 1
Nb2U121 Nb2 U12 1
Nb2U131 Nb2 U13 1
Nb2U231 Nb2 U23 1
Nb2U112 Nb2 U11 2
Nb2U222 Nb2 U22 2
Nb2U332 Nb2 U33 2
Nb2U122 Nb2 U12 2
Nb2U132 Nb2 U13 2
Nb2U232 Nb2 U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba2U111 -0.00152(11) -0.00175(11)
Ba2U221 -0.00152(11) -0.00175(11)
Ba2U331 0.00091(14) -0.00040(15)
Ba2U121 0.00078(11) 0.00184(10)
Ba2U131 -0.00010(12) -0.00044(12)
Ba2U231 -0.00010(12) -0.00044(12)
Ba2U112 0.00564(11) 0.00434(11)
Ba2U222 0.00564(11) -0.00434(11)
Ba2U332 -0.00066(14) 0
Ba2U122 -0.00545(11) 0
Ba2U132 0.00041(12) 0.0008(2)
Ba2U232 0.00041(12) -0.0008(2)
Ca2U111 -0.00152(11) -0.00175(11)
Ca2U221 -0.00152(11) -0.00175(11)
Ca2U331 0.00091(14) -0.00040(15)
Ca2U121 0.00078(11) 0.00184(10)
Ca2U131 -0.00010(12) -0.00044(12)
Ca2U231 -0.00010(12) -0.00044(12)
Ca2U112 0.00564(11) 0.00434(11)
Ca2U222 0.00564(11) -0.00434(11)
Ca2U332 -0.00066(14) 0
Ca2U122 -0.00545(11) 0
Ca2U132 0.00041(12) 0.0008(2)
Ca2U232 0.00041(12) -0.0008(2)
Ca1U111 -0.0009(5) 0
Ca1U221 0.0023(5) 0
Ca1U331 0.0016(6) 0
Ca1U121 -0.0009(4) 0
Ca1U131 0 -0.0006(6)
Ca1U231 0 -0.0002(6)
Ca1U112 0.0023(5) 0
Ca1U222 -0.0009(5) 0
Ca1U332 0.0016(6) 0
Ca1U122 0.0009(4) 0
Ca1U132 0 0.0002(6)
Ca1U232 0 -0.0006(6)
Ba1U111 -0.0009(5) 0
Ba1U221 0.0023(5) 0
Ba1U331 0.0016(6) 0
Ba1U121 -0.0009(4) 0
Ba1U131 0 -0.0006(6)
Ba1U231 0 -0.0002(6)
Ba1U112 0.0023(5) 0
Ba1U222 -0.0009(5) 0
Ba1U332 0.0016(6) 0
Ba1U122 0.0009(4) 0
Ba1U132 0 0.0002(6)
Ba1U232 0 -0.0006(6)
Nb1U111 0.0002(2) 0
Nb1U221 0.0002(2) 0
Nb1U331 -0.0001(3) 0
Nb1U121 0.0004(3) 0
Nb1U131 0 0.00004(12)
Nb1U231 0 0.00004(12)
Nb1U112 -0.0003(2) 0
Nb1U222 -0.0003(2) 0
Nb1U332 0.0001(3) 0
Nb1U122 0.0006(3) 0
Nb1U132 0 -0.00004(12)
Nb1U232 0 0.00004(12)
Nb2U111 0.0007(2) 0.0003(2)
Nb2U221 0.0002(2) -0.00036(19)
Nb2U331 0.00003(17) -0.00013(16)
Nb2U121 0.00015(17) 0.00029(16)
Nb2U131 0.00054(10) 0.00006(8)
Nb2U231 0.00013(8) -0.00011(8)
Nb2U112 0.00036(18) -0.00015(19)
Nb2U222 0.00023(19) 0.00007(19)
Nb2U332 -0.00004(16) -0.00010(17)
Nb2U122 -0.00066(14) 0.00001(14)
Nb2U132 -0.00045(9) -0.00021(9)
Nb2U232 0.00010(9) -0.00003(9)

ce-cbn

Chemical data

Structural Formula Sum: Ba0.721 Ca0.251 Ce0.024 Nb2 O6 [ Help ]

Formula weight: 394.3 Da [ Help ]

Crystallographic data and experimental details

Crystal system: tetragonal [ Help ]

Space group name (H-M): X4bm [ Help ]

Superspace group name: X4bm(αα0,-αα0) [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4,x5
2 -x2,x1,x3,-x5,x4
3 -x1+1/2,x2+1/2,x3,x5,x4
4 -x1,-x2,x3,-x4,-x5
5 -x2+1/2,-x1+1/2,x3,-x4,x5
6 x2,-x1,x3,x5,-x4
7 x1+1/2,-x2+1/2,x3,-x5,-x4
8 x2+1/2,x1+1/2,x3,x4,-x5
9 x1,x2,x3+1/2,x4+1/2,x5+1/2
10 -x2,x1,x3+1/2,-x5+1/2,x4+1/2
11 -x1+1/2,x2+1/2,x3+1/2,x5+1/2,x4+1/2
12 -x1,-x2,x3+1/2,-x4+1/2,-x5+1/2
13 -x2+1/2,-x1+1/2,x3+1/2,-x4+1/2,x5+1/2
14 x2,-x1,x3+1/2,x5+1/2,-x4+1/2
15 x1+1/2,-x2+1/2,x3+1/2,-x5+1/2,-x4+1/2
16 x2+1/2,x1+1/2,x3+1/2,x4+1/2,-x5+1/2

a: 12.4596(6) Å [ Help ]

b: 12.4596(6) Å [ Help ]

c: 7.9042(6) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 1227.06(13) Å3 [ Help ]

Z: 10 [ Help ]

Cell determination reflection Nb.: 16701 [ Help ]

θ(min) for cell determination: 2.8617 ° [ Help ]

θ(max) for cell determination: 26.3090 ° [ Help ]

Cell measurement temperature: 295 K [ Help ]

Modulation dimension: 2 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.2875(7) 0.2875(7) 0.00000
2 -0.2875(7) 0.2875(7) 0.00000

μ: 10.773 mm-1 [ Help ]

Absorption correction type: none [ Help ]

Absorption correction remarks: CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.9 (release 08-12-2009 CrysAlis171 .NET) (compiled Dec 8 2009,17:31:18) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) [ Help ]

Minimum transmission factor: 0.223 [ Help ]

Maximum transmission factor: 0.272 [ Help ]

Refinement details

Total nb. of reflections: 3275 [ Help ]

Nb. of observed reflections: 2492 [ Help ]

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

Refinement based on: F [ Help ]

R(all): 0.0384 [ Help ]

R(obs): 0.0309 [ Help ]

wR(obs): 0.0370 [ Help ]

wR(all): 0.0393 [ Help ]

S(all): 1.38 [ Help ]

Nb. of reflections: 3275 [ Help ]

Nb. of parameters: 191 [ Help ]

Number of restraints: 3 [ Help ]

Number of constraints: 0 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0262 [ Help ]

Δ/σ(mean): 0.0051 [ Help ]

Δρ(max): 1.65 e_Å-3 [ Help ]

Δρ(min): -1.36 e_Å-3 [ Help ]

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

Extinction coefficient: 117E1(3) [ Help ]

Absolute structure remarks: 1588 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.52(3) [ Help ]

Structural Information

Average Structure: [ Help ]

Atom symbol Atom site label x y z Uiso/equiv ADP type Coords from (d)iffraction or (c)alculated Coords restraints or constraints Occupancy Symmetry multiplicity Disordered cluster Disordered group
Ba Ba2 0.171995(16) 0.671995(16) 0.25 0.01638(10) Uani d . 0.8772 8 . .
Ce Ce2 0.171995(16) 0.671995(16) 0.25 0.01638(10) Uani d . 0.0156(10) 8 . .
Ca Ca2 0.171995(16) 0.671995(16) 0.25 0.01638(10) Uani d . 0.0048 8 . .
Ce Ce1 0 0 0.2545(4) 0.0098(4) Uani d . 0.026(2) 4 . .
Ca Ca1 0 0 0.2545(4) 0.0098(4) Uani d . 0.6128 4 . .
Ba Ba1 0 0 0.2545(4) 0.0098(4) Uani d . 0.0398 4 . .
Nb Nb1 0 0.5 0.01146(15) 0.00543(13) Uani d . 1 4 . .
Nb Nb2 0.07328(2) 0.21022(2) 0.00463(10) 0.00710(10) Uani d . 1 16 . .
O O1 0.21542(18) 0.28458(18) -0.0094(9) 0.0111(7) Uani d . 1 8 . .
O O2 0.1384(2) 0.0687(2) -0.0208(5) 0.0185(8) Uani d . 1 16 . .
O O3 -0.00618(18) 0.34370(17) -0.0148(5) 0.0131(7) Uani d . 1 16 . .
O O4 0 0.5 0.2417(9) 0.0184(11) Uani d . 1 4 . .
O O5 0.07375(18) 0.2030(2) 0.2374(5) 0.0187(8) Uani d . 1 16 . .

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23 Atom site symbol
Ba2 0.01872(16) 0.01872(16) 0.01170(19) -0.01010(12) 0.0006(2) 0.0006(2) Ba
Ce2 0.01872(16) 0.01872(16) 0.01170(19) -0.01010(12) 0.0006(2) 0.0006(2) Ce
Ca2 0.01872(16) 0.01872(16) 0.01170(19) -0.01010(12) 0.0006(2) 0.0006(2) Ca
Ce1 0.0082(6) 0.0082(6) 0.0130(9) 0 0 0 Ce
Ca1 0.0082(6) 0.0082(6) 0.0130(9) 0 0 0 Ca
Ba1 0.0082(6) 0.0082(6) 0.0130(9) 0 0 0 Ba
Nb1 0.00554(18) 0.00554(18) 0.0052(3) -0.00103(18) 0 0 Nb
Nb2 0.00604(17) 0.00642(17) 0.00884(19) 0.00133(9) -0.0007(3) -0.0014(3) Nb
O1 0.0122(9) 0.0122(9) 0.0089(17) -0.0011(11) -0.0041(15) 0.0041(15) O
O2 0.0221(14) 0.0157(12) 0.0177(16) 0.0104(10) -0.0024(15) -0.0014(15) O
O3 0.0108(11) 0.0096(11) 0.0190(13) 0.0038(8) -0.0029(15) -0.0063(15) O
O4 0.0244(15) 0.0244(15) 0.006(2) 0.0007(18) 0 0 O
O5 0.0210(14) 0.0241(13) 0.0111(15) -0.0038(10) 0.0034(17) -0.0001(17) O

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

Wave vector code q_x q_z
1 0.28750 0.00000
2 -0.28750 0.00000

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

Modulation code Atom site label Displacement axis Wave vector code
Ba2x1 Ba2 x 1
Ba2y1 Ba2 y 1
Ba2z1 Ba2 z 1
Ba2x2 Ba2 x 2
Ba2y2 Ba2 y 2
Ba2z2 Ba2 z 2
Ce2x1 Ce2 x 1
Ce2y1 Ce2 y 1
Ce2z1 Ce2 z 1
Ce2x2 Ce2 x 2
Ce2y2 Ce2 y 2
Ce2z2 Ce2 z 2
Ca2x1 Ca2 x 1
Ca2y1 Ca2 y 1
Ca2z1 Ca2 z 1
Ca2x2 Ca2 x 2
Ca2y2 Ca2 y 2
Ca2z2 Ca2 z 2
Ce1x1 Ce1 x 1
Ce1y1 Ce1 y 1
Ce1z1 Ce1 z 1
Ce1x2 Ce1 x 2
Ce1y2 Ce1 y 2
Ce1z2 Ce1 z 2
Ca1x1 Ca1 x 1
Ca1y1 Ca1 y 1
Ca1z1 Ca1 z 1
Ca1x2 Ca1 x 2
Ca1y2 Ca1 y 2
Ca1z2 Ca1 z 2
Ba1x1 Ba1 x 1
Ba1y1 Ba1 y 1
Ba1z1 Ba1 z 1
Ba1x2 Ba1 x 2
Ba1y2 Ba1 y 2
Ba1z2 Ba1 z 2
Nb1x1 Nb1 x 1
Nb1y1 Nb1 y 1
Nb1z1 Nb1 z 1
Nb1x2 Nb1 x 2
Nb1y2 Nb1 y 2
Nb1z2 Nb1 z 2
Nb2x1 Nb2 x 1
Nb2y1 Nb2 y 1
Nb2z1 Nb2 z 1
Nb2x2 Nb2 x 2
Nb2y2 Nb2 y 2
Nb2z2 Nb2 z 2
O1x1 O1 x 1
O1y1 O1 y 1
O1z1 O1 z 1
O1x2 O1 x 2
O1y2 O1 y 2
O1z2 O1 z 2
O2x1 O2 x 1
O2y1 O2 y 1
O2z1 O2 z 1
O2x2 O2 x 2
O2y2 O2 y 2
O2z2 O2 z 2
O3x1 O3 x 1
O3y1 O3 y 1
O3z1 O3 z 1
O3x2 O3 x 2
O3y2 O3 y 2
O3z2 O3 z 2
O4x1 O4 x 1
O4y1 O4 y 1
O4z1 O4 z 1
O4x2 O4 x 2
O4y2 O4 y 2
O4z2 O4 z 2
O5x1 O5 x 1
O5y1 O5 y 1
O5z1 O5 z 1
O5x2 O5 x 2
O5y2 O5 y 2
O5z2 O5 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba2x1 0.000060(16) 0.000666(17)
Ba2y1 0.000060(16) 0.000666(17)
Ba2z1 0.00028(8) -0.00008(8)
Ba2x2 -0.001783(19) -0.00610(2)
Ba2y2 -0.001783(19) 0.00610(2)
Ba2z2 0.00005(9) 0
Ce2x1 0.000060(16) 0.000666(17)
Ce2y1 0.000060(16) 0.000666(17)
Ce2z1 0.00028(8) -0.00008(8)
Ce2x2 -0.001783(19) -0.00610(2)
Ce2y2 -0.001783(19) 0.00610(2)
Ce2z2 0.00005(9) 0
Ca2x1 0.000060(16) 0.000666(17)
Ca2y1 0.000060(16) 0.000666(17)
Ca2z1 0.00028(8) -0.00008(8)
Ca2x2 -0.001783(19) -0.00610(2)
Ca2y2 -0.001783(19) 0.00610(2)
Ca2z2 0.00005(9) 0
Ce1x1 0 -0.00022(8)
Ce1y1 0 0.00071(8)
Ce1z1 0.0007(3) 0
Ce1x2 0 -0.00071(8)
Ce1y2 0 -0.00022(8)
Ce1z2 0.0007(3) 0
Ca1x1 0 -0.00022(8)
Ca1y1 0 0.00071(8)
Ca1z1 0.0007(3) 0
Ca1x2 0 -0.00071(8)
Ca1y2 0 -0.00022(8)
Ca1z2 0.0007(3) 0
Ba1x1 0 -0.00022(8)
Ba1y1 0 0.00071(8)
Ba1z1 0.0007(3) 0
Ba1x2 0 -0.00071(8)
Ba1y2 0 -0.00022(8)
Ba1z2 0.0007(3) 0
Nb1x1 0 -0.00027(7)
Nb1y1 0 -0.00027(7)
Nb1z1 -0.00003(8) 0
Nb1x2 0 -0.00044(6)
Nb1y2 0 0.00044(6)
Nb1z2 -0.00062(9) 0
Nb2x1 -0.00117(5) -0.00045(5)
Nb2y1 0.00015(5) 0.00068(5)
Nb2z1 -0.00017(4) 0.00044(4)
Nb2x2 0.00114(5) 0.00066(5)
Nb2y2 -0.00071(5) -0.00066(5)
Nb2z2 0.00068(4) 0.00056(4)
O1x1 0.0004(3) 0.0001(4)
O1y1 -0.0004(3) 0.0001(4)
O1z1 0.0151(4) 0
O1x2 -0.0015(4) -0.0008(4)
O1y2 0.0015(4) 0.0008(4)
O1z2 -0.0088(4) -0.0049(4)
O2x1 -0.0025(4) -0.0019(4)
O2y1 -0.0014(4) -0.0013(4)
O2z1 0.0146(4) 0.0150(4)
O2x2 0.0048(4) 0.0005(4)
O2y2 0.0017(4) 0.0002(3)
O2z2 -0.0252(4) -0.0147(3)
O3x1 -0.0001(4) 0.0003(4)
O3y1 -0.0001(4) 0.0007(4)
O3z1 -0.0052(3) -0.0140(3)
O3x2 -0.0002(4) -0.0013(3)
O3y2 0.0002(4) -0.0006(4)
O3z2 0.0059(3) 0.0229(3)
O4x1 0 -0.0085(3)
O4y1 0 -0.0085(3)
O4z1 -0.0003(13) 0
O4x2 0 -0.0150(3)
O4y2 0 0.0150(3)
O4z2 0.0022(12) 0
O5x1 -0.0172(2) -0.0028(2)
O5y1 0.0005(2) 0.0101(2)
O5z1 -0.0023(6) -0.0002(7)
O5x2 0.0140(2) 0.0138(2)
O5y2 -0.0068(2) -0.0100(2)
O5z2 0.0015(6) 0.0019(6)

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Ba2o1 Ba2 1
Ba2o2 Ba2 2
Ce2o1 Ce2 1
Ce2o2 Ce2 2
Ca2o1 Ca2 1
Ca2o2 Ca2 2

Occupation Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba2o1 0.0025(12) 0.0069(13)
Ba2o2 -0.0169(12) 0
Ce2o1 0.0025(12) 0.0069(13)
Ce2o2 -0.0169(12) 0
Ca2o1 0.0025(12) 0.0069(13)
Ca2o2 -0.0169(12) 0

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
Ba2U111 Ba2 U11 1
Ba2U221 Ba2 U22 1
Ba2U331 Ba2 U33 1
Ba2U121 Ba2 U12 1
Ba2U131 Ba2 U13 1
Ba2U231 Ba2 U23 1
Ba2U112 Ba2 U11 2
Ba2U222 Ba2 U22 2
Ba2U332 Ba2 U33 2
Ba2U122 Ba2 U12 2
Ba2U132 Ba2 U13 2
Ba2U232 Ba2 U23 2
Ce1U111 Ce1 U11 1
Ce1U221 Ce1 U22 1
Ce1U331 Ce1 U33 1
Ce1U121 Ce1 U12 1
Ce1U131 Ce1 U13 1
Ce1U231 Ce1 U23 1
Ce1U112 Ce1 U11 2
Ce1U222 Ce1 U22 2
Ce1U332 Ce1 U33 2
Ce1U122 Ce1 U12 2
Ce1U132 Ce1 U13 2
Ce1U232 Ce1 U23 2
Ca1U111 Ca1 U11 1
Ca1U221 Ca1 U22 1
Ca1U331 Ca1 U33 1
Ca1U121 Ca1 U12 1
Ca1U131 Ca1 U13 1
Ca1U231 Ca1 U23 1
Ca1U112 Ca1 U11 2
Ca1U222 Ca1 U22 2
Ca1U332 Ca1 U33 2
Ca1U122 Ca1 U12 2
Ca1U132 Ca1 U13 2
Ca1U232 Ca1 U23 2
Ba1U111 Ba1 U11 1
Ba1U221 Ba1 U22 1
Ba1U331 Ba1 U33 1
Ba1U121 Ba1 U12 1
Ba1U131 Ba1 U13 1
Ba1U231 Ba1 U23 1
Ba1U112 Ba1 U11 2
Ba1U222 Ba1 U22 2
Ba1U332 Ba1 U33 2
Ba1U122 Ba1 U12 2
Ba1U132 Ba1 U13 2
Ba1U232 Ba1 U23 2
Nb1U111 Nb1 U11 1
Nb1U221 Nb1 U22 1
Nb1U331 Nb1 U33 1
Nb1U121 Nb1 U12 1
Nb1U131 Nb1 U13 1
Nb1U231 Nb1 U23 1
Nb1U112 Nb1 U11 2
Nb1U222 Nb1 U22 2
Nb1U332 Nb1 U33 2
Nb1U122 Nb1 U12 2
Nb1U132 Nb1 U13 2
Nb1U232 Nb1 U23 2
Nb2U111 Nb2 U11 1
Nb2U221 Nb2 U22 1
Nb2U331 Nb2 U33 1
Nb2U121 Nb2 U12 1
Nb2U131 Nb2 U13 1
Nb2U231 Nb2 U23 1
Nb2U112 Nb2 U11 2
Nb2U222 Nb2 U22 2
Nb2U332 Nb2 U33 2
Nb2U122 Nb2 U12 2
Nb2U132 Nb2 U13 2
Nb2U232 Nb2 U23 2
Ce2U111 Ce2 U11 1
Ce2U221 Ce2 U22 1
Ce2U331 Ce2 U33 1
Ce2U121 Ce2 U12 1
Ce2U131 Ce2 U13 1
Ce2U231 Ce2 U23 1
Ce2U112 Ce2 U11 2
Ce2U222 Ce2 U22 2
Ce2U332 Ce2 U33 2
Ce2U122 Ce2 U12 2
Ce2U132 Ce2 U13 2
Ce2U232 Ce2 U23 2
Ca2U111 Ca2 U11 1
Ca2U221 Ca2 U22 1
Ca2U331 Ca2 U33 1
Ca2U121 Ca2 U12 1
Ca2U131 Ca2 U13 1
Ca2U231 Ca2 U23 1
Ca2U112 Ca2 U11 2
Ca2U222 Ca2 U22 2
Ca2U332 Ca2 U33 2
Ca2U122 Ca2 U12 2
Ca2U132 Ca2 U13 2
Ca2U232 Ca2 U23 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Ba2U111 -0.00156(14) -0.00140(15)
Ba2U221 -0.00156(14) -0.00140(15)
Ba2U331 0.00105(19) -0.0004(2)
Ba2U121 0.00087(14) 0.00151(15)
Ba2U131 -0.00016(18) -0.00039(17)
Ba2U231 -0.00016(18) -0.00039(17)
Ba2U112 0.00613(15) 0.00463(14)
Ba2U222 0.00613(15) -0.00463(14)
Ba2U332 -0.00081(18) 0
Ba2U122 -0.00619(15) 0
Ba2U132 0.00046(18) 0.0008(3)
Ba2U232 0.00046(18) -0.0008(3)
Ce1U111 0.0005(5) 0
Ce1U221 0.0026(5) 0
Ce1U331 0.0018(7) 0
Ce1U121 -0.0009(4) 0
Ce1U131 0 -0.0014(8)
Ce1U231 0 -0.0016(8)
Ce1U112 0.0026(5) 0
Ce1U222 0.0005(5) 0
Ce1U332 0.0018(7) 0
Ce1U122 0.0009(4) 0
Ce1U132 0 0.0016(8)
Ce1U232 0 -0.0014(8)
Ca1U111 0.0005(5) 0
Ca1U221 0.0026(5) 0
Ca1U331 0.0018(7) 0
Ca1U121 -0.0009(4) 0
Ca1U131 0 -0.0014(8)
Ca1U231 0 -0.0016(8)
Ca1U112 0.0026(5) 0
Ca1U222 0.0005(5) 0
Ca1U332 0.0018(7) 0
Ca1U122 0.0009(4) 0
Ca1U132 0 0.0016(8)
Ca1U232 0 -0.0014(8)
Ba1U111 0.0005(5) 0
Ba1U221 0.0026(5) 0
Ba1U331 0.0018(7) 0
Ba1U121 -0.0009(4) 0
Ba1U131 0 -0.0014(8)
Ba1U231 0 -0.0016(8)
Ba1U112 0.0026(5) 0
Ba1U222 0.0005(5) 0
Ba1U332 0.0018(7) 0
Ba1U122 0.0009(4) 0
Ba1U132 0 0.0016(8)
Ba1U232 0 -0.0014(8)
Nb1U111 0.0004(3) 0
Nb1U221 0.0004(3) 0
Nb1U331 -0.0003(4) 0
Nb1U121 0.0001(4) 0
Nb1U131 0 0.00026(17)
Nb1U231 0 0.00026(17)
Nb1U112 -0.0004(3) 0
Nb1U222 -0.0004(3) 0
Nb1U332 0.0002(4) 0
Nb1U122 0.0004(4) 0
Nb1U132 0 0.00000(17)
Nb1U232 0 0.00000(17)
Nb2U111 0.0009(3) 0.0009(3)
Nb2U221 0.0003(3) -0.0005(3)
Nb2U331 0.0002(3) -0.0002(2)
Nb2U121 0.0012(3) 0.0002(2)
Nb2U131 0.00018(12) -0.00012(11)
Nb2U231 0.00019(11) 0.00007(11)
Nb2U112 0.0008(3) -0.0002(3)
Nb2U222 0.0004(3) 0.0001(3)
Nb2U332 0.0000(2) 0.0001(2)
Nb2U122 -0.0012(2) -0.0004(2)
Nb2U132 -0.00023(12) 0.00014(11)
Nb2U232 -0.00019(11) -0.00030(11)
Ce2U111 -0.00156(14) -0.00140(15)
Ce2U221 -0.00156(14) -0.00140(15)
Ce2U331 0.00105(19) -0.0004(2)
Ce2U121 0.00087(14) 0.00151(15)
Ce2U131 -0.00016(18) -0.00039(17)
Ce2U231 -0.00016(18) -0.00039(17)
Ce2U112 0.00613(15) 0.00463(14)
Ce2U222 0.00613(15) -0.00463(14)
Ce2U332 -0.00081(18) 0
Ce2U122 -0.00619(15) 0
Ce2U132 0.00046(18) 0.0008(3)
Ce2U232 0.00046(18) -0.0008(3)
Ca2U111 -0.00156(14) -0.00140(15)
Ca2U221 -0.00156(14) -0.00140(15)
Ca2U331 0.00105(19) -0.0004(2)
Ca2U121 0.00087(14) 0.00151(15)
Ca2U131 -0.00016(18) -0.00039(17)
Ca2U231 -0.00016(18) -0.00039(17)
Ca2U112 0.00613(15) 0.00463(14)
Ca2U222 0.00613(15) -0.00463(14)
Ca2U332 -0.00081(18) 0
Ca2U122 -0.00619(15) 0
Ca2U132 0.00046(18) 0.0008(3)
Ca2U232 0.00046(18) -0.0008(3)