B-IncStrDB

Structural evolution of La₂Ti₂O₇ at elevated temperatures

Authors:

Ishizawa, Nobuo; Ninomiya, Keisuke; Wang, Jun

Journal:

Acta Crystallographica Section B 75 257-272 (2019)

DOI:

https://doi.org/10.1107/S2052520619002105

B-IncStrDB ID: 13652ELqsk9 Entry date: 2019-04-01 Last revision: 2023-04-29

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i780H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.945(2) Å [ Help ]

b: 25.843(8) Å [ Help ]

c: 5.587(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 569.5(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2023 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1078 K [ Help ]

μ: 17.38 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 889 [ Help ]

Nb. of observed reflections: 849 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0268 [ Help ]

wR(obs): 0.0346 [ Help ]

R(all): 0.0280 [ Help ]

wR(all): 0.0349 [ Help ]

S(all): 1.47 [ Help ]

S(obs): 1.50 [ Help ]

Nb. of reflections: 889 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0012 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 1.05 e_Å^-3 [ Help ]

Δρ(min): -0.89 e_Å^-3 [ Help ]

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

Extinction coefficient: 870(50) [ Help ]

Absolute structure remarks: 377 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.58(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44637(5)	0.7343(2)	Uani	0.02534(16)	4	1	d	?	?	?
La2	La	0	0.29876(6)	0.3077(2)	Uani	0.0357(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44044(5)	0.2385(6)	Uani	0.0171(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33729(6)	0.7754(5)	Uani	0.0183(4)	4	1	d	?	?	?
O1	O	0.5	0.4916(3)	0.503(4)	Uiso	0.0318(17)	4	1	d	?	?	?
O2	O	0.5	0.3867(5)	0.441(2)	Uiso	0.056(2)	4	1	d	?	?	?
O3	O	0.5	0.2821(3)	0.5566(13)	Uiso	0.0232(13)	4	1	d	?	?	?
O4	O	0	0.4508(3)	0.2193(19)	Uiso	0.0422(19)	4	1	d	?	?	?
O5	O	0	0.3456(3)	0.7478(14)	Uiso	0.0317(15)	4	1	d	?	?	?
O6	O	0.5	0.4067(3)	0.9338(12)	Uiso	0.0234(14)	4	1	d	?	?	?
O7	O	0.5	0.2979(3)	0.0421(17)	Uiso	0.039(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0204(2)	0.0268(3)	0.0288(3)	0.0060(2)
La2	La	0.0193(2)	0.0543(5)	0.0335(4)	-0.0135(3)
Ti1	Ti	0.0188(6)	0.0182(7)	0.0142(6)	0.0004(6)
Ti2	Ti	0.0201(6)	0.0166(7)	0.0183(9)	-0.0010(5)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0003(2)	0.004(2)	0	0	0	0.000004(12)	0.00012(7)	-0.00022(14)	0.001(3)
La2	La	0	-0.0001(3)	0.003(3)	0	0	0	0.00020(2)	-0.00035(8)	0.00162(19)	-0.005(3)

i800H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.946(2) Å [ Help ]

b: 25.849(8) Å [ Help ]

c: 5.588(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 570.0(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2032 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.02 ° [ Help ]

Cell measurement temperature: 1099 K [ Help ]

μ: 17.367 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 892 [ Help ]

Nb. of observed reflections: 849 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0312 [ Help ]

wR(obs): 0.0378 [ Help ]

R(all): 0.0325 [ Help ]

wR(all): 0.0384 [ Help ]

S(all): 1.53 [ Help ]

S(obs): 1.54 [ Help ]

Nb. of reflections: 892 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0015 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 1.27 e_Å^-3 [ Help ]

Δρ(min): -1.16 e_Å^-3 [ Help ]

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

Extinction coefficient: 930(60) [ Help ]

Absolute structure remarks: 378 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.54(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44629(5)	0.7343(2)	Uani	0.02554(17)	4	1	d	?	?	?
La2	La	0	0.29878(7)	0.3076(3)	Uani	0.0361(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44050(6)	0.2387(6)	Uani	0.0172(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33727(6)	0.7761(5)	Uani	0.0189(5)	4	1	d	?	?	?
O1	O	0.5	0.4917(4)	0.502(4)	Uiso	0.0330(18)	4	1	d	?	?	?
O2	O	0.5	0.3869(5)	0.444(2)	Uiso	0.054(3)	4	1	d	?	?	?
O3	O	0.5	0.2822(3)	0.5571(14)	Uiso	0.0226(14)	4	1	d	?	?	?
O4	O	0	0.4505(3)	0.220(2)	Uiso	0.041(2)	4	1	d	?	?	?
O5	O	0	0.3458(3)	0.7464(16)	Uiso	0.0321(16)	4	1	d	?	?	?
O6	O	0.5	0.4067(3)	0.9335(14)	Uiso	0.0247(15)	4	1	d	?	?	?
O7	O	0.5	0.2980(3)	0.0399(19)	Uiso	0.038(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0208(3)	0.0270(3)	0.0289(3)	0.0062(2)
La2	La	0.0198(3)	0.0546(5)	0.0340(4)	-0.0140(3)
Ti1	Ti	0.0184(7)	0.0192(7)	0.0139(7)	0.0002(7)
Ti2	Ti	0.0204(7)	0.0169(7)	0.0192(10)	-0.0014(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0003(3)	0.003(3)	0	0	0	-0.000007(13)	0.00017(7)	-0.00004(15)	-0.004(3)
La2	La	0	0.0001(3)	0.001(3)	0	0	0	0.00021(2)	-0.00032(8)	0.0015(2)	-0.011(3)

i820H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.947(2) Å [ Help ]

b: 25.856(8) Å [ Help ]

c: 5.589(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 570.4(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2034 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1120 K [ Help ]

μ: 17.354 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 894 [ Help ]

Nb. of observed reflections: 850 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0285 [ Help ]

wR(obs): 0.0350 [ Help ]

R(all): 0.0296 [ Help ]

wR(all): 0.0355 [ Help ]

S(all): 1.51 [ Help ]

S(obs): 1.53 [ Help ]

Nb. of reflections: 894 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0019 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 1.03 e_Å^-3 [ Help ]

Δρ(min): -0.93 e_Å^-3 [ Help ]

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

Extinction coefficient: 890(60) [ Help ]

Absolute structure remarks: 380 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.59(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44629(5)	0.7344(2)	Uani	0.02617(17)	4	1	d	?	?	?
La2	La	0	0.29882(7)	0.3076(2)	Uani	0.0369(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44051(5)	0.2385(6)	Uani	0.0176(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33734(6)	0.7756(5)	Uani	0.0193(4)	4	1	d	?	?	?
O1	O	0.5	0.4920(3)	0.503(4)	Uiso	0.0346(18)	4	1	d	?	?	?
O2	O	0.5	0.3863(4)	0.443(2)	Uiso	0.054(2)	4	1	d	?	?	?
O3	O	0.5	0.2818(3)	0.5570(13)	Uiso	0.0224(13)	4	1	d	?	?	?
O4	O	0	0.4506(3)	0.2203(19)	Uiso	0.0396(18)	4	1	d	?	?	?
O5	O	0	0.3457(3)	0.7468(15)	Uiso	0.0337(16)	4	1	d	?	?	?
O6	O	0.5	0.4065(3)	0.9328(13)	Uiso	0.0260(15)	4	1	d	?	?	?
O7	O	0.5	0.2981(3)	0.0409(18)	Uiso	0.042(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0212(2)	0.0274(3)	0.0300(3)	0.0065(2)
La2	La	0.0202(3)	0.0560(5)	0.0344(4)	-0.0136(3)
Ti1	Ti	0.0195(6)	0.0194(7)	0.0139(6)	-0.0001(7)
Ti2	Ti	0.0214(7)	0.0177(7)	0.0188(9)	-0.0014(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0003(2)	0.004(3)	0	0	0	-0.000001(13)	0.00013(7)	-0.00018(14)	0.002(3)
La2	La	0	0.0003(3)	0.002(3)	0	0	0	0.00021(2)	-0.00035(8)	0.0016(2)	-0.006(3)

i840H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.948(2) Å [ Help ]

b: 25.864(8) Å [ Help ]

c: 5.590(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 570.9(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2035 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1141 K [ Help ]

μ: 17.34 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 895 [ Help ]

Nb. of observed reflections: 851 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0300 [ Help ]

wR(obs): 0.0358 [ Help ]

R(all): 0.0312 [ Help ]

wR(all): 0.0361 [ Help ]

S(all): 1.52 [ Help ]

S(obs): 1.55 [ Help ]

Nb. of reflections: 895 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0018 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 1.33 e_Å^-3 [ Help ]

Δρ(min): -0.88 e_Å^-3 [ Help ]

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

Extinction coefficient: 820(50) [ Help ]

Absolute structure remarks: 380 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.54(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44635(5)	0.7344(2)	Uani	0.02672(17)	4	1	d	?	?	?
La2	La	0	0.29884(7)	0.3076(2)	Uani	0.0374(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44044(6)	0.2389(6)	Uani	0.0177(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33737(6)	0.7758(5)	Uani	0.0197(4)	4	1	d	?	?	?
O1	O	0.5	0.4923(4)	0.503(4)	Uiso	0.0338(18)	4	1	d	?	?	?
O2	O	0.5	0.3863(4)	0.441(2)	Uiso	0.055(2)	4	1	d	?	?	?
O3	O	0.5	0.2823(3)	0.5575(14)	Uiso	0.0240(14)	4	1	d	?	?	?
O4	O	0	0.4507(3)	0.2192(19)	Uiso	0.0411(19)	4	1	d	?	?	?
O5	O	0	0.3455(3)	0.7486(15)	Uiso	0.0336(16)	4	1	d	?	?	?
O6	O	0.5	0.4065(3)	0.9326(13)	Uiso	0.0254(15)	4	1	d	?	?	?
O7	O	0.5	0.2982(3)	0.0407(18)	Uiso	0.041(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0220(3)	0.0276(3)	0.0307(3)	0.0065(2)
La2	La	0.0209(3)	0.0564(5)	0.0350(4)	-0.0144(3)
Ti1	Ti	0.0193(6)	0.0187(7)	0.0150(7)	-0.0001(7)
Ti2	Ti	0.0216(7)	0.0179(7)	0.0196(9)	-0.0014(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0006(2)	0.001(3)	0	0	0	0.000011(13)	0.00009(7)	-0.00025(15)	0.002(3)
La2	La	0	0.0006(3)	0.000(3)	0	0	0	0.00024(2)	-0.00041(8)	0.0017(2)	-0.005(3)

i900H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.951(2) Å [ Help ]

b: 25.890(8) Å [ Help ]

c: 5.595(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 572.4(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2039 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.01 ° [ Help ]

Cell measurement temperature: 1203 K [ Help ]

μ: 17.294 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 897 [ Help ]

Nb. of observed reflections: 843 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0293 [ Help ]

wR(obs): 0.0358 [ Help ]

R(all): 0.0308 [ Help ]

wR(all): 0.0363 [ Help ]

S(all): 1.46 [ Help ]

S(obs): 1.49 [ Help ]

Nb. of reflections: 897 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0011 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 0.91 e_Å^-3 [ Help ]

Δρ(min): -0.78 e_Å^-3 [ Help ]

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

Extinction coefficient: 910(50) [ Help ]

Absolute structure remarks: 381 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.56(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44623(5)	0.7349(2)	Uani	0.02848(18)	4	1	d	?	?	?
La2	La	0	0.29888(7)	0.3072(2)	Uani	0.0402(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44047(6)	0.2381(6)	Uani	0.0193(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33733(6)	0.7752(5)	Uani	0.0217(5)	4	1	d	?	?	?
O1	O	0.5	0.4919(4)	0.502(4)	Uiso	0.0366(19)	4	1	d	?	?	?
O2	O	0.5	0.3870(4)	0.442(2)	Uiso	0.055(2)	4	1	d	?	?	?
O3	O	0.5	0.2824(3)	0.5571(15)	Uiso	0.0274(15)	4	1	d	?	?	?
O4	O	0	0.4511(3)	0.2197(19)	Uiso	0.044(2)	4	1	d	?	?	?
O5	O	0	0.3455(3)	0.7501(15)	Uiso	0.0343(16)	4	1	d	?	?	?
O6	O	0.5	0.4067(3)	0.9339(13)	Uiso	0.0265(15)	4	1	d	?	?	?
O7	O	0.5	0.2981(4)	0.0399(19)	Uiso	0.045(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0229(3)	0.0298(3)	0.0328(4)	0.0070(2)
La2	La	0.0219(3)	0.0608(5)	0.0378(4)	-0.0146(3)
Ti1	Ti	0.0207(6)	0.0212(7)	0.0159(7)	-0.0003(7)
Ti2	Ti	0.0238(7)	0.0194(7)	0.0219(10)	-0.0019(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0003(3)	0.005(3)	0	0	0	0.000011(14)	0.00021(8)	-0.00027(16)	0.004(3)
La2	La	0	0.0000(3)	0.003(3)	0	0	0	0.00027(3)	-0.00034(8)	0.0017(2)	-0.002(3)

d850H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.949(2) Å [ Help ]

b: 25.868(8) Å [ Help ]

c: 5.591(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 571.2(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2038 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1151 K [ Help ]

μ: 17.331 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 894 [ Help ]

Nb. of observed reflections: 850 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0290 [ Help ]

wR(obs): 0.0347 [ Help ]

R(all): 0.0304 [ Help ]

wR(all): 0.0352 [ Help ]

S(all): 1.42 [ Help ]

S(obs): 1.44 [ Help ]

Nb. of reflections: 894 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0011 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 1.04 e_Å^-3 [ Help ]

Δρ(min): -1.03 e_Å^-3 [ Help ]

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

Extinction coefficient: 950(50) [ Help ]

Absolute structure remarks: 379 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.53(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44632(5)	0.7344(2)	Uani	0.02693(16)	4	1	d	?	?	?
La2	La	0	0.29891(7)	0.3075(2)	Uani	0.0380(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44046(5)	0.2391(6)	Uani	0.0183(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33725(6)	0.7757(5)	Uani	0.0202(4)	4	1	d	?	?	?
O1	O	0.5	0.4915(3)	0.503(4)	Uiso	0.0322(17)	4	1	d	?	?	?
O2	O	0.5	0.3865(4)	0.442(2)	Uiso	0.056(2)	4	1	d	?	?	?
O3	O	0.5	0.2820(3)	0.5571(14)	Uiso	0.0261(14)	4	1	d	?	?	?
O4	O	0	0.4506(3)	0.2216(18)	Uiso	0.0392(18)	4	1	d	?	?	?
O5	O	0	0.3454(3)	0.7481(15)	Uiso	0.0351(16)	4	1	d	?	?	?
O6	O	0.5	0.4066(3)	0.9324(13)	Uiso	0.0253(14)	4	1	d	?	?	?
O7	O	0.5	0.2977(3)	0.0395(18)	Uiso	0.044(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0215(2)	0.0284(3)	0.0310(3)	0.0066(2)
La2	La	0.0206(3)	0.0576(5)	0.0358(4)	-0.0140(3)
Ti1	Ti	0.0196(6)	0.0196(7)	0.0157(6)	0.0000(7)
Ti2	Ti	0.0230(7)	0.0175(7)	0.0200(9)	-0.0023(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0004(2)	0.003(3)	0	0	0	0.000008(13)	0.00014(7)	-0.00013(14)	-0.002(3)
La2	La	0	0.0002(3)	0.002(3)	0	0	0	0.00025(2)	-0.00032(8)	0.0020(2)	-0.009(3)

d830H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.948(2) Å [ Help ]

b: 25.860(8) Å [ Help ]

c: 5.590(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 570.7(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2041 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.05 ° [ Help ]

Cell measurement temperature: 1130 K [ Help ]

μ: 17.346 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 896 [ Help ]

Nb. of observed reflections: 840 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0284 [ Help ]

wR(obs): 0.0336 [ Help ]

R(all): 0.0299 [ Help ]

wR(all): 0.0341 [ Help ]

S(all): 1.40 [ Help ]

S(obs): 1.43 [ Help ]

Nb. of reflections: 896 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0013 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 1.06 e_Å^-3 [ Help ]

Δρ(min): -0.72 e_Å^-3 [ Help ]

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

Extinction coefficient: 840(50) [ Help ]

Absolute structure remarks: 380 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.54(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44629(5)	0.7345(2)	Uani	0.02635(16)	4	1	d	?	?	?
La2	La	0	0.29887(6)	0.3074(2)	Uani	0.0369(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44045(5)	0.2386(6)	Uani	0.0176(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33727(6)	0.7760(5)	Uani	0.0193(4)	4	1	d	?	?	?
O1	O	0.5	0.4915(3)	0.503(4)	Uiso	0.0339(18)	4	1	d	?	?	?
O2	O	0.5	0.3867(4)	0.4405(19)	Uiso	0.053(2)	4	1	d	?	?	?
O3	O	0.5	0.2819(3)	0.5591(14)	Uiso	0.0244(14)	4	1	d	?	?	?
O4	O	0	0.4506(3)	0.2169(18)	Uiso	0.0396(18)	4	1	d	?	?	?
O5	O	0	0.3451(3)	0.7476(14)	Uiso	0.0322(15)	4	1	d	?	?	?
O6	O	0.5	0.4065(3)	0.9336(13)	Uiso	0.0245(14)	4	1	d	?	?	?
O7	O	0.5	0.2980(3)	0.0423(17)	Uiso	0.039(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0208(2)	0.0280(3)	0.0303(3)	0.0066(2)
La2	La	0.0202(3)	0.0563(5)	0.0344(4)	-0.0139(3)
Ti1	Ti	0.0191(6)	0.0189(7)	0.0147(6)	0.0001(7)
Ti2	Ti	0.0204(6)	0.0177(7)	0.0197(9)	-0.0011(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0003(2)	0.003(3)	0	0	0	0.000003(13)	0.00011(7)	-0.00005(15)	0.002(3)
La2	La	0	0.0003(3)	0.001(3)	0	0	0	0.00022(2)	-0.00040(8)	0.0016(2)	-0.005(3)

d810H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.947(2) Å [ Help ]

b: 25.853(8) Å [ Help ]

c: 5.589(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 570.2(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2035 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1109 K [ Help ]

μ: 17.359 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 894 [ Help ]

Nb. of observed reflections: 852 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0307 [ Help ]

wR(obs): 0.0366 [ Help ]

R(all): 0.0318 [ Help ]

wR(all): 0.0370 [ Help ]

S(all): 1.42 [ Help ]

S(obs): 1.44 [ Help ]

Nb. of reflections: 894 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0016 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 1.23 e_Å^-3 [ Help ]

Δρ(min): -1.24 e_Å^-3 [ Help ]

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

Extinction coefficient: 940(50) [ Help ]

Absolute structure remarks: 379 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.55(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44633(5)	0.7343(2)	Uani	0.02590(17)	4	1	d	?	?	?
La2	La	0	0.29884(7)	0.3076(2)	Uani	0.0367(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44048(6)	0.2391(6)	Uani	0.0176(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33727(6)	0.7756(5)	Uani	0.0191(4)	4	1	d	?	?	?
O1	O	0.5	0.4918(3)	0.504(4)	Uiso	0.0314(17)	4	1	d	?	?	?
O2	O	0.5	0.3867(5)	0.441(2)	Uiso	0.053(2)	4	1	d	?	?	?
O3	O	0.5	0.2823(3)	0.5579(14)	Uiso	0.0236(14)	4	1	d	?	?	?
O4	O	0	0.4505(3)	0.2194(19)	Uiso	0.0387(18)	4	1	d	?	?	?
O5	O	0	0.3457(3)	0.7442(15)	Uiso	0.0334(16)	4	1	d	?	?	?
O6	O	0.5	0.4068(3)	0.9350(13)	Uiso	0.0257(15)	4	1	d	?	?	?
O7	O	0.5	0.2978(3)	0.0416(18)	Uiso	0.041(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0207(3)	0.0272(3)	0.0297(3)	0.0061(2)
La2	La	0.0197(3)	0.0555(5)	0.0350(4)	-0.0140(3)
Ti1	Ti	0.0193(6)	0.0187(7)	0.0147(7)	0.0003(7)
Ti2	Ti	0.0212(7)	0.0170(7)	0.0191(9)	-0.0018(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0006(2)	0.002(2)	0	0	0	0.000009(13)	0.00009(7)	-0.00015(14)	0.000(3)
La2	La	0	0.0002(3)	0.002(3)	0	0	0	0.00022(2)	-0.00047(8)	0.0017(2)	-0.006(3)

d790H

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Space group name (H-M): C m c 21 [ Help ]

Space group name (Hall): C -2x;-2yc;2zc [ Help ]

Space group nb.: 36 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2
3	x,-y,z+1/2
4	-x,y,z
5	x+1/2,y+1/2,z
6	-x+1/2,-y+1/2,z+1/2
7	x+1/2,-y+1/2,z+1/2
8	-x+1/2,y+1/2,z

a: 3.945(2) Å [ Help ]

b: 25.846(8) Å [ Help ]

c: 5.587(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 569.8(4) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 2030 [ Help ]

θ(min) for cell determination: 4.82 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1089 K [ Help ]

μ: 17.374 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 894 [ Help ]

Nb. of observed reflections: 855 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0301 [ Help ]

wR(obs): 0.0363 [ Help ]

R(all): 0.0309 [ Help ]

wR(all): 0.0366 [ Help ]

S(all): 1.56 [ Help ]

S(obs): 1.59 [ Help ]

Nb. of reflections: 894 [ Help ]

Nb. of parameters: 59 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0016 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 1.12 e_Å^-3 [ Help ]

Δρ(min): -0.94 e_Å^-3 [ Help ]

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

Extinction coefficient: 910(50) [ Help ]

Absolute structure remarks: 380 of Friedel pairs used in the refinement [ Help ]

Flack parameter: 0.56(5) [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44636(5)	0.7344(2)	Uani	0.02531(17)	4	1	d	?	?	?
La2	La	0	0.29878(7)	0.3077(2)	Uani	0.0360(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44045(6)	0.2382(6)	Uani	0.0168(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33722(6)	0.7754(5)	Uani	0.0188(4)	4	1	d	?	?	?
O1	O	0.5	0.4913(3)	0.503(4)	Uiso	0.0308(17)	4	1	d	?	?	?
O2	O	0.5	0.3868(4)	0.444(2)	Uiso	0.052(2)	4	1	d	?	?	?
O3	O	0.5	0.2819(3)	0.5566(14)	Uiso	0.0238(14)	4	1	d	?	?	?
O4	O	0	0.4502(3)	0.2201(19)	Uiso	0.0387(18)	4	1	d	?	?	?
O5	O	0	0.3455(3)	0.7486(15)	Uiso	0.0324(16)	4	1	d	?	?	?
O6	O	0.5	0.4064(3)	0.9329(13)	Uiso	0.0263(15)	4	1	d	?	?	?
O7	O	0.5	0.2980(3)	0.0391(18)	Uiso	0.039(2)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0204(3)	0.0267(3)	0.0288(3)	0.0062(2)
La2	La	0.0192(3)	0.0552(5)	0.0338(4)	-0.0138(3)
Ti1	Ti	0.0179(6)	0.0184(7)	0.0142(7)	0.0000(7)
Ti2	Ti	0.0203(7)	0.0172(7)	0.0188(9)	-0.0019(6)

Anharmonic ADPs (C coefficients): (Show/hide table) [ Help ]

Atom site label	Atom symbol	C111	C112	C113	C122	C123	C133	C222	C223	C233	C333
La1	La	0	0.0003(2)	0.003(3)	0	0	0	0.000017(13)	0.00015(7)	0.00002(14)	0.004(3)
La2	La	0	-0.0002(3)	0.001(3)	0	0	0	0.00022(2)	-0.00034(8)	0.0016(2)	-0.003(3)

i720IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94050(10) Å [ Help ]

b: 25.8335(7) Å [ Help ]

c: 5.58330(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.36(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.490150	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 7791 [ Help ]

θ(min) for cell determination: 2.75 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1016 K [ Help ]

μ: 17.417 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 3259 [ Help ]

Nb. of observed reflections: 2008 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0323 [ Help ]

wR(obs): 0.0462 [ Help ]

R(all): 0.0440 [ Help ]

wR(all): 0.0495 [ Help ]

S(all): 1.20 [ Help ]

S(obs): 1.44 [ Help ]

Nb. of reflections: 3259 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 111 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0088 [ Help ]

Δ/σ(mean): 0.0009 [ Help ]

Δρ(max): 1.49 e_Å^-3 [ Help ]

Δρ(min): -1.31 e_Å^-3 [ Help ]

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

Extinction coefficient: 780(40) [ Help ]

Absolute structure remarks: 1515 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44637(2)	0.73350(11)	Uani	0.02185(19)	4	1	d	?	?	?
La2	La	0	0.29820(3)	0.30836(12)	Uani	0.0308(2)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44046(6)	0.2378(4)	Uani	0.0142(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33746(7)	0.7753(3)	Uani	0.0158(5)	4	1	d	?	?	?
O1	O	0.5	0.4928(4)	0.504(5)	Uiso	0.0248(18)	4	1	d	?	?	?
O2	O	0.5	0.3870(5)	0.442(2)	Uiso	0.047(3)	4	1	d	?	?	?
O3	O	0.5	0.2828(3)	0.5558(17)	Uiso	0.0239(16)	4	1	d	?	?	?
O4	O	0	0.4502(3)	0.2208(19)	Uiso	0.0309(19)	4	1	d	?	?	?
O5	O	0	0.3458(3)	0.7484(14)	Uiso	0.0216(15)	4	1	d	?	?	?
O6	O	0.5	0.4066(3)	0.9328(15)	Uiso	0.0196(15)	4	1	d	?	?	?
O7	O	0.5	0.2972(4)	0.041(2)	Uiso	0.042(3)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0177(3)	0.0222(3)	0.0256(4)	0.0062(2)
La2	La	0.0170(3)	0.0457(5)	0.0296(4)	-0.0121(3)
Ti1	Ti	0.0156(7)	0.0172(8)	0.0098(7)	0.0018(7)
Ti2	Ti	0.0186(7)	0.0119(7)	0.0170(10)	-0.0034(6)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00058(18)	0
la1y1	0	-0.00205(3)
la1z1	0	-0.00028(15)
la2x1	-0.0021(2)	0
la2y1	0	0.00319(3)
la2z1	0	-0.00913(13)
Ti1x1	0.0023(5)	0
Ti1y1	0	0.00037(7)
Ti1z1	0	0.0005(4)
Ti2x1	-0.0013(5)	0
Ti2y1	0	0.00047(7)
Ti2z1	0	-0.0005(4)
O1x1	0.030(2)	0
O1y1	0	0.0003(3)
O1z1	0	-0.0026(15)
O2x1	0.042(3)	0
O2y1	0	0.0004(4)
O2z1	0	-0.0012(19)
O3x1	0.012(2)	0
O3y1	0	0.0012(3)
O3z1	0	-0.0045(17)
O4x1	-0.001(2)	0
O4y1	0	0.0027(3)
O4z1	0	-0.0335(19)
O5x1	0.0006(18)	0
O5y1	0	-0.0006(3)
O5z1	0	0.0289(17)
O6x1	-0.0202(19)	0
O6y1	0	0.0006(3)
O6z1	0	0.0010(15)
O7x1	-0.020(2)	0
O7y1	0	-0.0016(4)
O7z1	0	0.001(2)

i730IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94130(10) Å [ Help ]

b: 25.8347(7) Å [ Help ]

c: 5.5839(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.57(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.489340	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5653 [ Help ]

θ(min) for cell determination: 2.75 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1026 K [ Help ]

μ: 17.41 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2485 [ Help ]

Nb. of observed reflections: 1318 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0368 [ Help ]

wR(obs): 0.0492 [ Help ]

R(all): 0.0556 [ Help ]

wR(all): 0.0541 [ Help ]

S(all): 1.06 [ Help ]

S(obs): 1.34 [ Help ]

Nb. of reflections: 2485 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 111 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0055 [ Help ]

Δ/σ(mean): 0.0005 [ Help ]

Δρ(max): 0.96 e_Å^-3 [ Help ]

Δρ(min): -0.87 e_Å^-3 [ Help ]

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

Extinction coefficient: 1320(80) [ Help ]

Absolute structure remarks: 1075 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446387(18)	0.73355(9)	Uani	0.02167(15)	4	1	d	?	?	?
La2	La	0	0.29824(3)	0.30840(10)	Uani	0.03099(19)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44055(5)	0.2372(3)	Uani	0.0146(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33747(5)	0.7752(3)	Uani	0.0160(4)	4	1	d	?	?	?
O1	O	0.5	0.4926(3)	0.503(4)	Uiso	0.0271(15)	4	1	d	?	?	?
O2	O	0.5	0.3874(4)	0.4433(17)	Uiso	0.044(2)	4	1	d	?	?	?
O3	O	0.5	0.2829(3)	0.5558(13)	Uiso	0.0220(13)	4	1	d	?	?	?
O4	O	0	0.4504(3)	0.2216(15)	Uiso	0.0349(16)	4	1	d	?	?	?
O5	O	0	0.3462(2)	0.7479(12)	Uiso	0.0240(13)	4	1	d	?	?	?
O6	O	0.5	0.4069(3)	0.9342(12)	Uiso	0.0202(13)	4	1	d	?	?	?
O7	O	0.5	0.2975(3)	0.0396(16)	Uiso	0.0364(19)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0175(2)	0.0223(2)	0.0253(3)	0.00579(19)
La2	La	0.0170(2)	0.0465(4)	0.0295(3)	-0.0121(2)
Ti1	Ti	0.0162(6)	0.0157(6)	0.0118(6)	0.0012(6)
Ti2	Ti	0.0180(6)	0.0130(6)	0.0169(8)	-0.0013(5)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00041(13)	0
la1y1	0	-0.001785(19)
la1z1	0	-0.00036(11)
la2x1	-0.00173(15)	0
la2y1	0	0.00286(2)
la2z1	0	-0.00837(10)
Ti1x1	0.0024(4)	0
Ti1y1	0	0.00025(5)
Ti1z1	0	0.0005(3)
Ti2x1	-0.0010(3)	0
Ti2y1	0	0.00042(5)
Ti2z1	0	-0.0008(3)
O1x1	0.0279(17)	0
O1y1	0	0.0000(2)
O1z1	0	-0.0005(11)
O2x1	0.0400(19)	0
O2y1	0	0.0002(3)
O2z1	0	-0.0020(13)
O3x1	0.0111(14)	0
O3y1	0	0.0010(2)
O3z1	0	-0.0030(12)
O4x1	0.0010(16)	0
O4y1	0	0.0022(2)
O4z1	0	-0.0293(15)
O5x1	-0.0011(13)	0
O5y1	0	-0.00028(19)
O5z1	0	0.0258(13)
O6x1	-0.0156(14)	0
O6y1	0	0.0001(2)
O6z1	0	0.0002(11)
O7x1	-0.0157(16)	0
O7y1	0	-0.0011(2)
O7z1	0	-0.0012(15)

i740IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94200(10) Å [ Help ]

b: 25.8359(7) Å [ Help ]

c: 5.58450(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.75(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.488550	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5655 [ Help ]

θ(min) for cell determination: 2.76 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1037 K [ Help ]

μ: 17.405 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2484 [ Help ]

Nb. of observed reflections: 1244 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0368 [ Help ]

wR(obs): 0.0449 [ Help ]

R(all): 0.0573 [ Help ]

wR(all): 0.0487 [ Help ]

S(all): 1.21 [ Help ]

S(obs): 1.60 [ Help ]

Nb. of reflections: 2484 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0010 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 2.26 e_Å^-3 [ Help ]

Δρ(min): -1.61 e_Å^-3 [ Help ]

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

Extinction coefficient: 1100(70) [ Help ]

Absolute structure remarks: 1074 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446362(16)	0.73347(7)	Uani	0.02228(13)	4	1	d	?	?	?
La2	La	0	0.29825(2)	0.30841(8)	Uani	0.03177(17)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44047(5)	0.2377(3)	Uani	0.0149(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33736(5)	0.7753(2)	Uani	0.0166(4)	4	1	d	?	?	?
O1	O	0.5	0.4922(3)	0.503(3)	Uiso	0.0285(14)	4	1	d	?	?	?
O2	O	0.5	0.3870(3)	0.4428(15)	Uiso	0.0451(18)	4	1	d	?	?	?
O3	O	0.5	0.2820(2)	0.5554(11)	Uiso	0.0230(12)	4	1	d	?	?	?
O4	O	0	0.4500(3)	0.2216(14)	Uiso	0.0357(15)	4	1	d	?	?	?
O5	O	0	0.3459(2)	0.7486(11)	Uiso	0.0247(12)	4	1	d	?	?	?
O6	O	0.5	0.4063(2)	0.9326(10)	Uiso	0.0218(11)	4	1	d	?	?	?
O7	O	0.5	0.2975(3)	0.0412(13)	Uiso	0.0344(16)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0176(2)	0.0238(2)	0.0254(3)	0.00574(17)
La2	La	0.0167(2)	0.0490(4)	0.0296(3)	-0.0126(2)
Ti1	Ti	0.0158(5)	0.0173(6)	0.0115(5)	0.0003(5)
Ti2	Ti	0.0185(5)	0.0140(6)	0.0172(7)	-0.0016(5)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00043(15)	0
la1y1	0	-0.00160(2)
la1z1	0	-0.00018(12)
la2x1	-0.00167(17)	0
la2y1	0	0.00254(3)
la2z1	0	-0.00751(10)
Ti1x1	0.0025(4)	0
Ti1y1	0	0.00028(5)
Ti1z1	0	0.0006(3)
Ti2x1	-0.0009(4)	0
Ti2y1	0	0.00039(5)
Ti2z1	0	-0.0005(3)
O1x1	0.0217(18)	0
O1y1	0	0.0003(2)
O1z1	0	-0.0010(12)
O2x1	0.038(2)	0
O2y1	0	0.0002(3)
O2z1	0	-0.0003(15)
O3x1	0.0070(16)	0
O3y1	0	0.0009(2)
O3z1	0	-0.0037(13)
O4x1	0.0006(18)	0
O4y1	0	0.0021(2)
O4z1	0	-0.0261(16)
O5x1	0.0003(14)	0
O5y1	0	-0.0002(2)
O5z1	0	0.0240(14)
O6x1	-0.0143(15)	0
O6y1	0	0.0002(2)
O6z1	0	-0.0001(12)
O7x1	-0.0139(17)	0
O7y1	0	-0.0014(3)
O7z1	0	-0.0009(16)

i760IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94350(10) Å [ Help ]

b: 25.8390(7) Å [ Help ]

c: 5.58560(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 569.15(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.487820	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5664 [ Help ]

θ(min) for cell determination: 2.76 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1058 K [ Help ]

μ: 17.393 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2488 [ Help ]

Nb. of observed reflections: 1070 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0378 [ Help ]

wR(obs): 0.0456 [ Help ]

R(all): 0.0618 [ Help ]

wR(all): 0.0495 [ Help ]

S(all): 1.27 [ Help ]

S(obs): 1.81 [ Help ]

Nb. of reflections: 2488 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0018 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 2.38 e_Å^-3 [ Help ]

Δρ(min): -1.28 e_Å^-3 [ Help ]

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

Extinction coefficient: 1030(70) [ Help ]

Absolute structure remarks: 1078 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446380(16)	0.73333(7)	Uani	0.02287(13)	4	1	d	?	?	?
La2	La	0	0.29823(2)	0.30862(9)	Uani	0.03268(17)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44042(5)	0.2372(3)	Uani	0.0151(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33738(5)	0.7753(2)	Uani	0.0171(4)	4	1	d	?	?	?
O1	O	0.5	0.4919(3)	0.503(3)	Uiso	0.0292(14)	4	1	d	?	?	?
O2	O	0.5	0.3869(4)	0.4430(16)	Uiso	0.051(2)	4	1	d	?	?	?
O3	O	0.5	0.2822(2)	0.5580(12)	Uiso	0.0233(12)	4	1	d	?	?	?
O4	O	0	0.4502(3)	0.2198(15)	Uiso	0.0376(15)	4	1	d	?	?	?
O5	O	0	0.3455(2)	0.7491(11)	Uiso	0.0246(11)	4	1	d	?	?	?
O6	O	0.5	0.4064(2)	0.9328(10)	Uiso	0.0212(11)	4	1	d	?	?	?
O7	O	0.5	0.2979(3)	0.0401(14)	Uiso	0.0377(17)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.0182(2)	0.0246(2)	0.0259(3)	0.00582(18)
La2	La	0.0173(2)	0.0505(4)	0.0303(3)	-0.0135(2)
Ti1	Ti	0.0169(5)	0.0173(6)	0.0111(5)	0.0003(5)
Ti2	Ti	0.0186(5)	0.0151(6)	0.0177(7)	-0.0016(5)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00010(17)	0
la1y1	0	-0.00115(2)
la1z1	0	0.00001(13)
la2x1	-0.0011(2)	0
la2y1	0	0.00179(3)
la2z1	0	-0.00526(12)
Ti1x1	0.0016(5)	0
Ti1y1	0	0.00016(6)
Ti1z1	0	0.0005(4)
Ti2x1	-0.0004(4)	0
Ti2y1	0	0.00029(6)
Ti2z1	0	-0.0007(4)
O1x1	0.014(2)	0
O1y1	0	0.0001(3)
O1z1	0	-0.0016(13)
O2x1	0.023(2)	0
O2y1	0	0.0002(3)
O2z1	0	-0.0027(17)
O3x1	0.0049(18)	0
O3y1	0	0.0008(3)
O3z1	0	-0.0025(15)
O4x1	0.002(2)	0
O4y1	0	0.0014(3)
O4z1	0	-0.0165(17)
O5x1	-0.0017(16)	0
O5y1	0	-0.0004(2)
O5z1	0	0.0187(16)
O6x1	-0.0112(18)	0
O6y1	0	-0.0001(3)
O6z1	0	0.0004(13)
O7x1	-0.009(2)	0
O7y1	0	-0.0007(3)
O7z1	0	0.0008(18)

d775IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94470(10) Å [ Help ]

b: 25.8420(8) Å [ Help ]

c: 5.5865(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 569.48(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.486700	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5648 [ Help ]

θ(min) for cell determination: 2.78 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1073 K [ Help ]

μ: 17.382 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2492 [ Help ]

Nb. of observed reflections: 1064 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0334 [ Help ]

wR(obs): 0.0432 [ Help ]

R(all): 0.0559 [ Help ]

wR(all): 0.0461 [ Help ]

S(all): 1.68 [ Help ]

S(obs): 2.46 [ Help ]

Nb. of reflections: 2492 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0008 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 2.46 e_Å^-3 [ Help ]

Δρ(min): -1.89 e_Å^-3 [ Help ]

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

Extinction coefficient: 900(40) [ Help ]

Absolute structure remarks: 1075 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446342(15)	0.73338(7)	Uani	0.02336(12)	4	1	d	?	?	?
La2	La	0	0.29822(2)	0.30852(8)	Uani	0.03353(15)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44043(4)	0.2375(3)	Uani	0.0151(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33737(4)	0.7753(2)	Uani	0.0174(3)	4	1	d	?	?	?
O1	O	0.5	0.4923(2)	0.502(3)	Uiso	0.0290(13)	4	1	d	?	?	?
O2	O	0.5	0.3870(3)	0.4422(14)	Uiso	0.0482(17)	4	1	d	?	?	?
O3	O	0.5	0.2827(2)	0.5573(10)	Uiso	0.0232(10)	4	1	d	?	?	?
O4	O	0	0.4505(2)	0.2204(14)	Uiso	0.0380(14)	4	1	d	?	?	?
O5	O	0	0.3456(2)	0.7489(10)	Uiso	0.0262(11)	4	1	d	?	?	?
O6	O	0.5	0.4068(2)	0.9342(9)	Uiso	0.0215(10)	4	1	d	?	?	?
O7	O	0.5	0.2973(3)	0.0399(13)	Uiso	0.0384(16)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.01839(18)	0.0246(2)	0.0271(2)	0.00607(16)
La2	La	0.01763(19)	0.0514(3)	0.0315(3)	-0.0137(2)
Ti1	Ti	0.0162(4)	0.0168(5)	0.0124(5)	0.0006(5)
Ti2	Ti	0.0196(5)	0.0148(5)	0.0178(7)	-0.0020(4)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00023(19)	0
la1y1	0	-0.00085(3)
la1z1	0	0.00012(15)
la2x1	-0.0007(2)	0
la2y1	0	0.00126(3)
la2z1	0	-0.00372(13)
Ti1x1	0.0013(5)	0
Ti1y1	0	0.00015(6)
Ti1z1	0	0.0002(4)
Ti2x1	-0.0002(5)	0
Ti2y1	0	0.00016(7)
Ti2z1	0	-0.0007(4)
O1x1	0.008(2)	0
O1y1	0	-0.0001(3)
O1z1	0	0.0003(15)
O2x1	0.018(3)	0
O2y1	0	-0.0004(4)
O2z1	0	-0.0027(19)
O3x1	0.004(2)	0
O3y1	0	0.0008(3)
O3z1	0	-0.0023(16)
O4x1	0.003(2)	0
O4y1	0	0.0010(3)
O4z1	0	-0.0086(19)
O5x1	-0.0016(19)	0
O5y1	0	-0.0001(3)
O5z1	0	0.0140(17)
O6x1	-0.004(2)	0
O6y1	0	-0.0003(3)
O6z1	0	0.0010(14)
O7x1	-0.005(3)	0
O7y1	0	-0.0006(3)
O7z1	0	0.000(2)

d765IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94410(10) Å [ Help ]

b: 25.8397(7) Å [ Help ]

c: 5.58600(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 569.29(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.487530	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5665 [ Help ]

θ(min) for cell determination: 2.76 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1063 K [ Help ]

μ: 17.388 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2495 [ Help ]

Nb. of observed reflections: 1224 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0335 [ Help ]

wR(obs): 0.0423 [ Help ]

R(all): 0.0513 [ Help ]

wR(all): 0.0448 [ Help ]

S(all): 1.58 [ Help ]

S(obs): 2.16 [ Help ]

Nb. of reflections: 2495 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0014 [ Help ]

Δ/σ(mean): 0.0003 [ Help ]

Δρ(max): 2.57 e_Å^-3 [ Help ]

Δρ(min): -1.53 e_Å^-3 [ Help ]

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

Extinction coefficient: 730(40) [ Help ]

Absolute structure remarks: 1079 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446344(15)	0.73340(7)	Uani	0.02284(12)	4	1	d	?	?	?
La2	La	0	0.29822(2)	0.30850(8)	Uani	0.03280(15)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44046(4)	0.2374(3)	Uani	0.0149(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33735(4)	0.7754(2)	Uani	0.0172(3)	4	1	d	?	?	?
O1	O	0.5	0.4923(2)	0.502(3)	Uiso	0.0296(13)	4	1	d	?	?	?
O2	O	0.5	0.3869(3)	0.4427(14)	Uiso	0.0472(17)	4	1	d	?	?	?
O3	O	0.5	0.2828(2)	0.5570(10)	Uiso	0.0222(10)	4	1	d	?	?	?
O4	O	0	0.4502(2)	0.2198(13)	Uiso	0.0373(13)	4	1	d	?	?	?
O5	O	0	0.34582(20)	0.7491(10)	Uiso	0.0251(10)	4	1	d	?	?	?
O6	O	0.5	0.4069(2)	0.9343(9)	Uiso	0.0216(10)	4	1	d	?	?	?
O7	O	0.5	0.2974(3)	0.0400(12)	Uiso	0.0371(15)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.01819(18)	0.0240(2)	0.0263(2)	0.00589(15)
La2	La	0.01732(18)	0.0504(3)	0.0307(3)	-0.0134(2)
Ti1	Ti	0.0163(4)	0.0164(5)	0.0120(5)	0.0006(5)
Ti2	Ti	0.0189(5)	0.0147(5)	0.0178(6)	-0.0016(4)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00021(16)	0
la1y1	0	-0.00110(2)
la1z1	0	-0.00006(12)
la2x1	-0.00119(18)	0
la2y1	0	0.00170(3)
la2z1	0	-0.00485(11)
Ti1x1	0.0013(4)	0
Ti1y1	0	0.00018(5)
Ti1z1	0	-0.0001(3)
Ti2x1	-0.0002(4)	0
Ti2y1	0	0.00025(6)
Ti2z1	0	-0.0005(3)
O1x1	0.011(2)	0
O1y1	0	-0.0001(3)
O1z1	0	-0.0006(13)
O2x1	0.023(2)	0
O2y1	0	0.0001(3)
O2z1	0	-0.0015(15)
O3x1	0.0042(16)	0
O3y1	0	0.0007(3)
O3z1	0	-0.0014(14)
O4x1	0.0004(20)	0
O4y1	0	0.0014(2)
O4z1	0	-0.0151(16)
O5x1	-0.0002(15)	0
O5y1	0	-0.0002(2)
O5z1	0	0.0185(15)
O6x1	-0.0077(17)	0
O6y1	0	0.0000(3)
O6z1	0	-0.0010(12)
O7x1	-0.0079(19)	0
O7y1	0	-0.0006(3)
O7z1	0	0.0003(17)

d755IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94470(10) Å [ Help ]

b: 25.8420(8) Å [ Help ]

c: 5.5865(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 569.48(3) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.487170	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5664 [ Help ]

θ(min) for cell determination: 2.76 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1052 K [ Help ]

μ: 17.382 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2492 [ Help ]

Nb. of observed reflections: 1385 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0340 [ Help ]

wR(obs): 0.0416 [ Help ]

R(all): 0.0483 [ Help ]

wR(all): 0.0438 [ Help ]

S(all): 1.54 [ Help ]

S(obs): 1.99 [ Help ]

Nb. of reflections: 2492 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0017 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 2.52 e_Å^-3 [ Help ]

Δρ(min): -1.52 e_Å^-3 [ Help ]

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

Extinction coefficient: 890(50) [ Help ]

Absolute structure remarks: 1077 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446376(15)	0.73341(6)	Uani	0.02255(11)	4	1	d	?	?	?
La2	La	0	0.29822(2)	0.30850(7)	Uani	0.03232(15)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44049(4)	0.2374(3)	Uani	0.0149(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33737(4)	0.7753(2)	Uani	0.0168(3)	4	1	d	?	?	?
O1	O	0.5	0.4920(2)	0.503(3)	Uiso	0.0280(12)	4	1	d	?	?	?
O2	O	0.5	0.3871(3)	0.4441(13)	Uiso	0.0470(16)	4	1	d	?	?	?
O3	O	0.5	0.2823(2)	0.5562(10)	Uiso	0.0227(10)	4	1	d	?	?	?
O4	O	0	0.4500(2)	0.2200(12)	Uiso	0.0349(13)	4	1	d	?	?	?
O5	O	0	0.34571(20)	0.7490(9)	Uiso	0.0247(10)	4	1	d	?	?	?
O6	O	0.5	0.4066(2)	0.9335(9)	Uiso	0.0217(10)	4	1	d	?	?	?
O7	O	0.5	0.2975(2)	0.0400(12)	Uiso	0.0357(15)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.01789(17)	0.0238(2)	0.0260(2)	0.00580(15)
La2	La	0.01712(18)	0.0491(3)	0.0308(2)	-0.0130(2)
Ti1	Ti	0.0162(4)	0.0162(5)	0.0123(4)	0.0001(5)
Ti2	Ti	0.0186(5)	0.0137(5)	0.0182(6)	-0.0010(4)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00027(13)	0
la1y1	0	-0.001352(19)
la1z1	0	-0.00013(10)
la2x1	-0.00136(16)	0
la2y1	0	0.00213(2)
la2z1	0	-0.00637(9)
Ti1x1	0.0020(4)	0
Ti1y1	0	0.00020(5)
Ti1z1	0	0.0002(3)
Ti2x1	-0.0009(3)	0
Ti2y1	0	0.00032(5)
Ti2z1	0	-0.0006(3)
O1x1	0.0184(16)	0
O1y1	0	0.0001(2)
O1z1	0	-0.0005(11)
O2x1	0.0283(18)	0
O2y1	0	0.0001(3)
O2z1	0	-0.0011(13)
O3x1	0.0064(14)	0
O3y1	0	0.0008(2)
O3z1	0	-0.0032(12)
O4x1	0.0018(16)	0
O4y1	0	0.0019(2)
O4z1	0	-0.0198(14)
O5x1	-0.0007(13)	0
O5y1	0	-0.00013(19)
O5z1	0	0.0198(13)
O6x1	-0.0113(14)	0
O6y1	0	-0.0001(2)
O6z1	0	0.0010(11)
O7x1	-0.0112(16)	0
O7y1	0	-0.0009(2)
O7z1	0	0.0005(15)

d745IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94250(10) Å [ Help ]

b: 25.8366(7) Å [ Help ]

c: 5.58470(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.86(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.488150	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5663 [ Help ]

θ(min) for cell determination: 2.76 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1042 K [ Help ]

μ: 17.401 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2489 [ Help ]

Nb. of observed reflections: 1569 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0351 [ Help ]

wR(obs): 0.0438 [ Help ]

R(all): 0.0476 [ Help ]

wR(all): 0.0456 [ Help ]

S(all): 1.65 [ Help ]

S(obs): 2.01 [ Help ]

Nb. of reflections: 2489 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0016 [ Help ]

Δ/σ(mean): 0.0002 [ Help ]

Δρ(max): 2.12 e_Å^-3 [ Help ]

Δρ(min): -1.46 e_Å^-3 [ Help ]

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

Extinction coefficient: 840(50) [ Help ]

Absolute structure remarks: 1075 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446366(15)	0.73346(7)	Uani	0.02241(12)	4	1	d	?	?	?
La2	La	0	0.29822(2)	0.30845(8)	Uani	0.03189(15)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44045(4)	0.2374(3)	Uani	0.0147(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33734(4)	0.7753(2)	Uani	0.0168(3)	4	1	d	?	?	?
O1	O	0.5	0.4920(2)	0.502(3)	Uiso	0.0270(12)	4	1	d	?	?	?
O2	O	0.5	0.3868(3)	0.4433(13)	Uiso	0.0454(16)	4	1	d	?	?	?
O3	O	0.5	0.2824(2)	0.5566(10)	Uiso	0.0231(10)	4	1	d	?	?	?
O4	O	0	0.4500(2)	0.2221(13)	Uiso	0.0349(13)	4	1	d	?	?	?
O5	O	0	0.3456(2)	0.7493(10)	Uiso	0.0248(10)	4	1	d	?	?	?
O6	O	0.5	0.4064(2)	0.9328(9)	Uiso	0.0213(10)	4	1	d	?	?	?
O7	O	0.5	0.2976(2)	0.0393(12)	Uiso	0.0333(14)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.01736(18)	0.0241(2)	0.0257(2)	0.00575(16)
La2	La	0.01651(19)	0.0490(3)	0.0302(3)	-0.0127(2)
Ti1	Ti	0.0155(4)	0.0164(5)	0.0122(5)	0.0002(5)
Ti2	Ti	0.0182(5)	0.0141(5)	0.0180(6)	-0.0017(4)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00039(12)	0
la1y1	0	-0.001542(17)
la1z1	0	-0.00019(10)
la2x1	-0.00151(14)	0
la2y1	0	0.00248(2)
la2z1	0	-0.00744(9)
Ti1x1	0.0021(3)	0
Ti1y1	0	0.00018(4)
Ti1z1	0	0.0005(3)
Ti2x1	-0.0009(3)	0
Ti2y1	0	0.00040(4)
Ti2z1	0	-0.0007(3)
O1x1	0.0218(14)	0
O1y1	0	-0.00012(19)
O1z1	0	-0.0010(10)
O2x1	0.0329(16)	0
O2y1	0	0.0002(2)
O2z1	0	-0.0029(12)
O3x1	0.0093(12)	0
O3y1	0	0.0009(2)
O3z1	0	-0.0025(11)
O4x1	-0.0001(14)	0
O4y1	0	0.00224(19)
O4z1	0	-0.0249(13)
O5x1	-0.0002(12)	0
O5y1	0	-0.00034(17)
O5z1	0	0.0230(12)
O6x1	-0.0152(12)	0
O6y1	0	-0.0001(2)
O6z1	0	0.0011(10)
O7x1	-0.0113(14)	0
O7y1	0	-0.0007(2)
O7z1	0	-0.0013(13)

d735IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94180(10) Å [ Help ]

b: 25.8350(7) Å [ Help ]

c: 5.58430(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.68(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.488770	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 5658 [ Help ]

θ(min) for cell determination: 2.76 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 1032 K [ Help ]

μ: 17.407 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2491 [ Help ]

Nb. of observed reflections: 1660 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0349 [ Help ]

wR(obs): 0.0424 [ Help ]

R(all): 0.0457 [ Help ]

wR(all): 0.0442 [ Help ]

S(all): 1.65 [ Help ]

S(obs): 1.95 [ Help ]

Nb. of reflections: 2491 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0012 [ Help ]

Δ/σ(mean): 0.0001 [ Help ]

Δρ(max): 2.31 e_Å^-3 [ Help ]

Δρ(min): -1.71 e_Å^-3 [ Help ]

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

Extinction coefficient: 730(40) [ Help ]

Absolute structure remarks: 1077 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446382(15)	0.73352(6)	Uani	0.02182(11)	4	1	d	?	?	?
La2	La	0	0.29824(2)	0.30839(7)	Uani	0.03117(14)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44049(4)	0.2374(3)	Uani	0.0144(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33737(4)	0.7754(2)	Uani	0.0163(3)	4	1	d	?	?	?
O1	O	0.5	0.4923(2)	0.502(3)	Uiso	0.0272(12)	4	1	d	?	?	?
O2	O	0.5	0.3869(3)	0.4424(13)	Uiso	0.0449(16)	4	1	d	?	?	?
O3	O	0.5	0.2826(2)	0.5551(10)	Uiso	0.0219(10)	4	1	d	?	?	?
O4	O	0	0.4501(2)	0.2223(12)	Uiso	0.0356(13)	4	1	d	?	?	?
O5	O	0	0.34583(19)	0.7495(9)	Uiso	0.0231(10)	4	1	d	?	?	?
O6	O	0.5	0.4066(2)	0.9343(9)	Uiso	0.0213(10)	4	1	d	?	?	?
O7	O	0.5	0.2975(2)	0.0395(12)	Uiso	0.0336(14)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.01758(17)	0.0231(2)	0.0248(2)	0.00555(15)
La2	La	0.01683(18)	0.0472(3)	0.0294(2)	-0.01237(19)
Ti1	Ti	0.0157(4)	0.0157(5)	0.0117(5)	0.0008(5)
Ti2	Ti	0.0184(5)	0.0135(5)	0.0172(6)	-0.0014(4)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00046(12)	0
la1y1	0	-0.001736(17)
la1z1	0	-0.00033(10)
la2x1	-0.00174(13)	0
la2y1	0	0.00273(2)
la2z1	0	-0.00811(9)
Ti1x1	0.0025(3)	0
Ti1y1	0	0.00026(4)
Ti1z1	0	0.0003(3)
Ti2x1	-0.0012(3)	0
Ti2y1	0	0.00042(5)
Ti2z1	0	-0.0007(3)
O1x1	0.0261(15)	0
O1y1	0	-0.0001(2)
O1z1	0	-0.0007(10)
O2x1	0.0396(16)	0
O2y1	0	0.0000(3)
O2z1	0	-0.0026(12)
O3x1	0.0098(12)	0
O3y1	0	0.0011(2)
O3z1	0	-0.0037(11)
O4x1	0.0005(15)	0
O4y1	0	0.0021(2)
O4z1	0	-0.0284(13)
O5x1	0.0001(12)	0
O5y1	0	-0.00052(18)
O5z1	0	0.0249(12)
O6x1	-0.0149(12)	0
O6y1	0	0.0000(2)
O6z1	0	0.0010(10)
O7x1	-0.0163(14)	0
O7y1	0	-0.0012(2)
O7z1	0	0.0004(13)

d725IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94110(10) Å [ Help ]

b: 25.8335(7) Å [ Help ]

c: 5.58370(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.49(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.489380	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 7782 [ Help ]

θ(min) for cell determination: 2.75 ° [ Help ]

θ(max) for cell determination: 30.02 ° [ Help ]

Cell measurement temperature: 1021 K [ Help ]

μ: 17.413 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 3251 [ Help ]

Nb. of observed reflections: 2462 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0315 [ Help ]

wR(obs): 0.0484 [ Help ]

R(all): 0.0383 [ Help ]

wR(all): 0.0505 [ Help ]

S(all): 1.48 [ Help ]

S(obs): 1.63 [ Help ]

Nb. of reflections: 3251 [ Help ]

Nb. of parameters: 79 [ Help ]

Number of constraints: 111 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0067 [ Help ]

Δ/σ(mean): 0.0007 [ Help ]

Δρ(max): 1.72 e_Å^-3 [ Help ]

Δρ(min): -1.17 e_Å^-3 [ Help ]

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

Extinction coefficient: 790(50) [ Help ]

Absolute structure remarks: 1510 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.446418(15)	0.73348(7)	Uani	0.02154(12)	4	1	d	?	?	?
La2	La	0	0.29815(2)	0.30834(8)	Uani	0.03060(15)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44049(4)	0.2376(3)	Uani	0.0143(3)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33744(4)	0.7758(2)	Uani	0.0159(3)	4	1	d	?	?	?
O1	O	0.5	0.4924(2)	0.503(3)	Uiso	0.0259(12)	4	1	d	?	?	?
O2	O	0.5	0.3870(3)	0.4429(15)	Uiso	0.0449(17)	4	1	d	?	?	?
O3	O	0.5	0.2827(2)	0.5547(10)	Uiso	0.0196(9)	4	1	d	?	?	?
O4	O	0	0.4504(2)	0.2220(13)	Uiso	0.0348(14)	4	1	d	?	?	?
O5	O	0	0.3460(2)	0.7496(9)	Uiso	0.0213(10)	4	1	d	?	?	?
O6	O	0.5	0.4071(2)	0.9348(10)	Uiso	0.0199(10)	4	1	d	?	?	?
O7	O	0.5	0.2974(3)	0.0381(14)	Uiso	0.0354(15)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U23
La1	La	0.01709(20)	0.0229(2)	0.0246(2)	0.00546(15)
La2	La	0.0165(2)	0.0466(3)	0.0287(3)	-0.0120(2)
Ti1	Ti	0.0156(5)	0.0165(5)	0.0108(5)	0.0015(5)
Ti2	Ti	0.0186(5)	0.0133(5)	0.0159(6)	-0.0015(4)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00043(11)	0
la1y1	0	-0.001985(18)
la1z1	0	-0.00037(9)
la2x1	-0.00202(13)	0
la2y1	0	0.00316(2)
la2z1	0	-0.00938(9)
Ti1x1	0.0030(3)	0
Ti1y1	0	0.00030(5)
Ti1z1	0	0.0006(3)
Ti2x1	-0.0017(3)	0
Ti2y1	0	0.00046(5)
Ti2z1	0	-0.0006(3)
O1x1	0.0301(14)	0
O1y1	0	0.0001(2)
O1z1	0	-0.0009(10)
O2x1	0.0471(17)	0
O2y1	0	0.0000(3)
O2z1	0	-0.0021(12)
O3x1	0.0109(12)	0
O3y1	0	0.0009(2)
O3z1	0	-0.0034(11)
O4x1	-0.0007(14)	0
O4y1	0	0.0024(2)
O4z1	0	-0.0295(13)
O5x1	-0.0003(12)	0
O5y1	0	-0.00064(18)
O5z1	0	0.0298(12)
O6x1	-0.0181(12)	0
O6y1	0	0.0001(2)
O6z1	0	0.0014(10)
O7x1	-0.0182(14)	0
O7y1	0	-0.0011(2)
O7z1	0	-0.0010(14)

d715IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.94030(10) Å [ Help ]

b: 25.8328(7) Å [ Help ]

c: 5.58310(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.30(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.490640	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 7775 [ Help ]

θ(min) for cell determination: 2.75 ° [ Help ]

θ(max) for cell determination: 30.02 ° [ Help ]

Cell measurement temperature: 1011 K [ Help ]

μ: 17.419 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 3252 [ Help ]

Nb. of observed reflections: 2230 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0287 [ Help ]

wR(obs): 0.0439 [ Help ]

R(all): 0.0373 [ Help ]

wR(all): 0.0468 [ Help ]

S(all): 1.33 [ Help ]

S(obs): 1.52 [ Help ]

Nb. of reflections: 3252 [ Help ]

Nb. of parameters: 73 [ Help ]

Number of constraints: 111 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0061 [ Help ]

Δ/σ(mean): 0.0009 [ Help ]

Δρ(max): 1.51 e_Å^-3 [ Help ]

Δρ(min): -1.04 e_Å^-3 [ Help ]

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

Extinction coefficient: 670(40) [ Help ]

Absolute structure remarks: 1511 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44644(3)	0.73358(12)	Uani	0.0212(2)	4	1	d	?	?	?
La2	La	0	0.29818(4)	0.30827(13)	Uani	0.0297(3)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44047(7)	0.2368(5)	Uiso	0.0135(4)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33751(8)	0.7763(4)	Uiso	0.0150(4)	4	1	d	?	?	?
O1	O	0.5	0.4929(4)	0.502(5)	Uiso	0.0220(19)	4	1	d	?	?	?
O2	O	0.5	0.3874(5)	0.441(2)	Uiso	0.041(3)	4	1	d	?	?	?
O3	O	0.5	0.2834(4)	0.5535(17)	Uiso	0.0165(16)	4	1	d	?	?	?
O4	O	0	0.4521(4)	0.2279(18)	Uiso	0.029(2)	4	1	d	?	?	?
O5	O	0	0.3458(3)	0.7509(14)	Uiso	0.0170(16)	4	1	d	?	?	?
O6	O	0.5	0.4071(4)	0.9395(17)	Uiso	0.0179(17)	4	1	d	?	?	?
O7	O	0.5	0.2954(5)	0.030(2)	Uiso	0.039(3)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0172(4)	0.0208(3)	0.0256(4)	0	0	0.0061(3)
La2	La	0.0166(4)	0.0439(5)	0.0288(5)	0	0	-0.0111(3)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.00042(17)	0
la1y1	0	-0.00226(3)
la1z1	0	-0.00049(13)
la2x1	-0.00233(19)	0
la2y1	0	0.00354(3)
la2z1	0	-0.01034(12)
Ti1x1	0.0028(5)	0
Ti1y1	0	0.00036(6)
Ti1z1	0	0.0005(4)
Ti2x1	-0.0013(4)	0
Ti2y1	0	0.00059(6)
Ti2z1	0	-0.0014(4)
O1x1	0.035(2)	0
O1y1	0	0.0003(3)
O1z1	0	-0.0015(13)
O2x1	0.045(3)	0
O2y1	0	0.0000(4)
O2z1	0	-0.0022(17)
O3x1	0.0129(17)	0
O3y1	0	0.0014(3)
O3z1	0	-0.0028(14)
O4x1	-0.001(2)	0
O4y1	0	0.0024(3)
O4z1	0	-0.0341(19)
O5x1	-0.0015(16)	0
O5y1	0	-0.0005(2)
O5z1	0	0.0309(16)
O6x1	-0.0198(18)	0
O6y1	0	0.0003(3)
O6z1	0	0.0017(14)
O7x1	-0.021(2)	0
O7y1	0	-0.0011(4)
O7z1	0	-0.0008(19)

d705IC

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: orthorhombic [ Help ]

Superspace group name: Cmc21(α00)0s0 [ Help ]

Symmetry operations of the superspace group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x1,x2,x3,x4
2	-x1,-x2,x3+1/2,-x4
3	x1,-x2,x3+1/2,x4+1/2
4	-x1,x2,x3,-x4+1/2
5	x1+1/2,x2+1/2,x3,x4
6	-x1+1/2,-x2+1/2,x3+1/2,-x4
7	x1+1/2,-x2+1/2,x3+1/2,x4+1/2
8	-x1+1/2,x2+1/2,x3,-x4+1/2

a: 3.93950(10) Å [ Help ]

b: 25.8324(7) Å [ Help ]

c: 5.58260(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 568.12(2) Å³ [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: (Show/hide table) [ Help ]

Wave vector id	q_x	q_y	q_z
1	0.491850	0.000000	0.000000

Z: 4 [ Help ]

Cell determination reflection Nb.: 7779 [ Help ]

θ(min) for cell determination: 2.74 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 1000 K [ Help ]

μ: 17.424 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 3251 [ Help ]

Nb. of observed reflections: 1870 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0257 [ Help ]

wR(obs): 0.0404 [ Help ]

R(all): 0.0376 [ Help ]

wR(all): 0.0440 [ Help ]

S(all): 1.26 [ Help ]

S(obs): 1.53 [ Help ]

Nb. of reflections: 3251 [ Help ]

Nb. of parameters: 73 [ Help ]

Number of constraints: 111 [ Help ]

Weighting scheme: sigma [ Help ]

Weighting scheme remarks: w=1/(σ²(F)+0.0004F²) [ Help ]

Δ/σ(max): 0.0093 [ Help ]

Δ/σ(mean): 0.0012 [ Help ]

Δρ(max): 1.43 e_Å^-3 [ Help ]

Δρ(min): -0.79 e_Å^-3 [ Help ]

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

Extinction coefficient: 710(40) [ Help ]

Absolute structure remarks: 1510 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.44606(6)	0.7338(3)	Uani	0.0192(5)	4	1	d	?	?	?
La2	La	0	0.29812(8)	0.3075(3)	Uani	0.0265(6)	4	1	d	?	?	?
Ti1	Ti	0.5	0.44161(20)	0.2386(13)	Uiso	0.0144(11)	4	1	d	?	?	?
Ti2	Ti	0.5	0.33621(19)	0.7789(10)	Uiso	0.0117(10)	4	1	d	?	?	?
O1	O	0.5	0.4919(7)	0.510(12)	Uiso	0.006(3)	4	1	d	?	?	?
O2	O	0.5	0.3890(11)	0.444(6)	Uiso	0.040(7)	4	1	d	?	?	?
O3	O	0.5	0.2853(16)	0.529(7)	Uiso	0.049(9)	4	1	d	?	?	?
O4	O	0	0.4565(7)	0.229(3)	Uiso	0.011(3)	4	1	d	?	?	?
O5	O	0	0.3431(12)	0.748(4)	Uiso	0.041(7)	4	1	d	?	?	?
O6	O	0.5	0.4053(7)	0.955(4)	Uiso	0.007(3)	4	1	d	?	?	?
O7	O	0.5	0.2909(9)	0.026(4)	Uiso	0.015(4)	4	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0138(8)	0.0207(8)	0.0231(10)	0	0	0.0075(6)
La2	La	0.0176(9)	0.0336(9)	0.0284(11)	0	0	-0.0102(8)

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

Wave vector code	q_1
1	1

Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]

Modulation code	Atom site label	Displacement axis	Wave vector code
la1x1	La1	x	1
la1y1	La1	y	1
la1z1	La1	z	1
la2x1	La2	x	1
la2y1	La2	y	1
la2z1	La2	z	1
Ti1x1	Ti1	x	1
Ti1y1	Ti1	y	1
Ti1z1	Ti1	z	1
Ti2x1	Ti2	x	1
Ti2y1	Ti2	y	1
Ti2z1	Ti2	z	1
O1x1	O1	x	1
O1y1	O1	y	1
O1z1	O1	z	1
O2x1	O2	x	1
O2y1	O2	y	1
O2z1	O2	z	1
O3x1	O3	x	1
O3y1	O3	y	1
O3z1	O3	z	1
O4x1	O4	x	1
O4y1	O4	y	1
O4z1	O4	z	1
O5x1	O5	x	1
O5y1	O5	y	1
O5z1	O5	z	1
O6x1	O6	x	1
O6y1	O6	y	1
O6z1	O6	z	1
O7x1	O7	x	1
O7y1	O7	y	1
O7z1	O7	z	1

Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]

Modulation code	Cosine coefficient	Sine coefficient
la1x1	-0.0004(3)	0
la1y1	0	-0.00249(5)
la1z1	0	-0.0006(3)
la2x1	-0.0026(4)	0
la2y1	0	0.00371(5)
la2z1	0	-0.0108(3)
Ti1x1	0.0037(10)	0
Ti1y1	0	0.00047(11)
Ti1z1	0	-0.0003(8)
Ti2x1	-0.0004(8)	0
Ti2y1	0	0.00062(11)
Ti2z1	0	-0.0008(7)
O1x1	0.028(3)	0
O1y1	0	0.0000(4)
O1z1	0	-0.001(2)
O2x1	0.050(6)	0
O2y1	0	-0.0005(6)
O2z1	0	0.002(3)
O3x1	0.022(5)	0
O3y1	0	0.0020(8)
O3z1	0	-0.004(4)
O4x1	-0.003(3)	0
O4y1	0	0.0022(4)
O4z1	0	-0.029(3)
O5x1	-0.005(4)	0
O5y1	0	0.0004(6)
O5z1	0	0.037(5)
O6x1	-0.020(3)	0
O6y1	0	0.0000(4)
O6z1	0	0.004(2)
O7x1	-0.014(4)	0
O7y1	0	0.0000(6)
O7z1	0	0.004(3)

i20L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8090(2) Å [ Help ]

b: 13.0084(4) Å [ Help ]

c: 5.5433(2) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6313(4) ° [ Help ]

Volume: 556.73(3) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4039 [ Help ]

θ(min) for cell determination: 2.64 ° [ Help ]

θ(max) for cell determination: 30.02 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 17.781 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2628 [ Help ]

Nb. of observed reflections: 2497 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0269 [ Help ]

wR(obs): 0.0347 [ Help ]

R(all): 0.0280 [ Help ]

wR(all): 0.0353 [ Help ]

S(all): 1.18 [ Help ]

S(obs): 1.19 [ Help ]

Nb. of reflections: 2628 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0064 [ Help ]

Δ/σ(mean): 0.0009 [ Help ]

Δρ(max): 1.21 e_Å^-3 [ Help ]

Δρ(min): -1.08 e_Å^-3 [ Help ]

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

Extinction coefficient: 740(30) [ Help ]

Absolute structure remarks: 983 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22628(12)	0.40063(4)	0.73729(8)	Uani	0.00634(13)	2	1	d	?	?	?
La2	La	0.14687(12)	0.08416(4)	0.32362(8)	Uani	0.00678(14)	2	1	d	?	?	?
La3	La	0.72134(12)	0.38637(4)	0.73295(8)	Uani	0.00599(13)	2	1	d	?	?	?
La4	La	0.64902(12)	0.10894(4)	0.28553(8)	Uani	0.01020(15)	2	1	d	?	?	?
Ti1	Ti	0.4713(4)	0.38005(10)	0.2406(3)	Uiso	0.0050(3)	2	1	d	?	?	?
Ti2	Ti	0.4172(4)	0.17388(11)	0.7774(3)	Uiso	0.0052(3)	2	1	d	?	?	?
Ti3	Ti	0.9672(4)	0.38149(10)	0.2420(3)	Uiso	0.0049(3)	2	1	d	?	?	?
Ti4	Ti	0.9218(4)	0.17685(11)	0.7731(3)	Uiso	0.0057(3)	2	1	d	?	?	?
O1	O	0.5231(8)	0.4816(5)	0.503(4)	Uiso	0.0090(15)	2	1	d	?	?	?
O2	O	0.4856(7)	0.2713(5)	0.4386(13)	Uiso	0.0107(14)	2	1	d	?	?	?
O3	O	0.3997(11)	0.0616(5)	0.5618(11)	Uiso	0.0063(12)	2	1	d	?	?	?
O4	O	0.2259(10)	0.3950(4)	0.2745(12)	Uiso	0.0102(12)	2	1	d	?	?	?
O5	O	0.1756(9)	0.1947(4)	0.6997(11)	Uiso	0.0066(11)	2	1	d	?	?	?
O6	O	0.4371(10)	0.3143(4)	0.9304(10)	Uiso	0.0043(12)	2	1	d	?	?	?
O7	O	0.3841(12)	0.1010(5)	0.0443(12)	Uiso	0.0132(15)	2	1	d	?	?	?
O8	O	0.9687(8)	0.4839(5)	0.5003(11)	Uiso	0.0081(14)	2	1	d	?	?	?
O9	O	0.9024(7)	0.2746(5)	0.4443(12)	Uiso	0.0098(14)	2	1	d	?	?	?
O10	O	0.8810(11)	0.0690(5)	0.5515(11)	Uiso	0.0068(12)	2	1	d	?	?	?
O11	O	0.7272(9)	0.4059(4)	0.1748(11)	Uiso	0.0078(12)	2	1	d	?	?	?
O12	O	0.6736(9)	0.1911(4)	0.7998(11)	Uiso	0.0064(11)	2	1	d	?	?	?
O13	O	0.9653(10)	0.3134(5)	0.9316(11)	Uiso	0.0067(12)	2	1	d	?	?	?
O14	O	0.9160(11)	0.0918(5)	0.0333(11)	Uiso	0.0107(15)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0058(2)	0.0068(2)	0.0070(2)	0.0026(3)	0.0002(3)	0.0006(2)
La2	La	0.0057(2)	0.0089(2)	0.0059(3)	0.0016(3)	0.0006(2)	-0.00119(19)
La3	La	0.0057(2)	0.0066(2)	0.0061(2)	0.0027(3)	0.0005(3)	0.00069(18)
La4	La	0.0058(2)	0.0149(2)	0.0109(3)	0.0048(3)	-0.0011(3)	-0.0045(2)

i200L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8231(2) Å [ Help ]

b: 13.0191(3) Å [ Help ]

c: 5.55200(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6398(3) ° [ Help ]

Volume: 559.05(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4059 [ Help ]

θ(min) for cell determination: 2.63 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 476 K [ Help ]

μ: 17.707 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2636 [ Help ]

Nb. of observed reflections: 2468 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0284 [ Help ]

wR(obs): 0.0351 [ Help ]

R(all): 0.0298 [ Help ]

wR(all): 0.0357 [ Help ]

S(all): 1.16 [ Help ]

S(obs): 1.18 [ Help ]

Nb. of reflections: 2636 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0095 [ Help ]

Δ/σ(mean): 0.0012 [ Help ]

Δρ(max): 1.04 e_Å^-3 [ Help ]

Δρ(min): -0.95 e_Å^-3 [ Help ]

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

Extinction coefficient: 830(30) [ Help ]

Absolute structure remarks: 983 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22572(12)	0.39998(4)	0.73643(8)	Uani	0.00960(13)	2	1	d	?	?	?
La2	La	0.14691(12)	0.08526(4)	0.32234(8)	Uani	0.01039(14)	2	1	d	?	?	?
La3	La	0.72126(11)	0.38678(4)	0.73262(8)	Uani	0.00877(13)	2	1	d	?	?	?
La4	La	0.64883(12)	0.10784(4)	0.28826(8)	Uani	0.01524(17)	2	1	d	?	?	?
Ti1	Ti	0.4722(4)	0.38021(10)	0.2398(3)	Uiso	0.0073(3)	2	1	d	?	?	?
Ti2	Ti	0.4172(4)	0.17381(10)	0.7771(3)	Uiso	0.0076(3)	2	1	d	?	?	?
Ti3	Ti	0.9678(4)	0.38153(10)	0.2408(3)	Uiso	0.0073(3)	2	1	d	?	?	?
Ti4	Ti	0.9216(4)	0.17651(11)	0.7736(3)	Uiso	0.0083(3)	2	1	d	?	?	?
O1	O	0.5229(8)	0.4821(5)	0.502(4)	Uiso	0.0097(14)	2	1	d	?	?	?
O2	O	0.4821(7)	0.2717(5)	0.4365(13)	Uiso	0.0160(15)	2	1	d	?	?	?
O3	O	0.3978(12)	0.0611(4)	0.5632(11)	Uiso	0.0084(11)	2	1	d	?	?	?
O4	O	0.2255(9)	0.3951(4)	0.2729(11)	Uiso	0.0127(12)	2	1	d	?	?	?
O5	O	0.1741(9)	0.1948(4)	0.7016(11)	Uiso	0.0105(11)	2	1	d	?	?	?
O6	O	0.4387(10)	0.3147(4)	0.9312(10)	Uiso	0.0074(12)	2	1	d	?	?	?
O7	O	0.3866(12)	0.1010(5)	0.0444(12)	Uiso	0.0160(15)	2	1	d	?	?	?
O8	O	0.9715(8)	0.4844(5)	0.4986(11)	Uiso	0.0123(15)	2	1	d	?	?	?
O9	O	0.9038(7)	0.2738(5)	0.4427(13)	Uiso	0.0164(15)	2	1	d	?	?	?
O10	O	0.8799(11)	0.0683(4)	0.5548(10)	Uiso	0.0073(12)	2	1	d	?	?	?
O11	O	0.7267(9)	0.4072(4)	0.1765(11)	Uiso	0.0115(12)	2	1	d	?	?	?
O12	O	0.6724(10)	0.1914(4)	0.7962(10)	Uiso	0.0104(11)	2	1	d	?	?	?
O13	O	0.9665(10)	0.3136(4)	0.9338(11)	Uiso	0.0095(12)	2	1	d	?	?	?
O14	O	0.9157(11)	0.0921(5)	0.0350(11)	Uiso	0.0137(15)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0085(2)	0.0100(2)	0.0108(2)	0.0027(3)	0.0006(3)	0.0009(2)
La2	La	0.0078(2)	0.0145(2)	0.0091(3)	0.0021(3)	0.0011(3)	-0.0020(2)
La3	La	0.0075(2)	0.0100(2)	0.0094(2)	0.0028(3)	0.0006(3)	0.00186(19)
La4	La	0.0081(2)	0.0224(3)	0.0164(3)	0.0060(3)	-0.0011(3)	-0.0070(2)

i400L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8423(2) Å [ Help ]

b: 13.0368(3) Å [ Help ]

c: 5.56350(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6494(3) ° [ Help ]

Volume: 562.33(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4082 [ Help ]

θ(min) for cell determination: 2.63 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 683 K [ Help ]

μ: 17.603 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2650 [ Help ]

Nb. of observed reflections: 2414 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0300 [ Help ]

wR(obs): 0.0390 [ Help ]

R(all): 0.0330 [ Help ]

wR(all): 0.0405 [ Help ]

S(all): 1.22 [ Help ]

S(obs): 1.24 [ Help ]

Nb. of reflections: 2650 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0065 [ Help ]

Δ/σ(mean): 0.0010 [ Help ]

Δρ(max): 1.04 e_Å^-3 [ Help ]

Δρ(min): -1.21 e_Å^-3 [ Help ]

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

Extinction coefficient: 850(40) [ Help ]

Absolute structure remarks: 990 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22578(13)	0.39893(4)	0.73535(9)	Uani	0.01365(15)	2	1	d	?	?	?
La2	La	0.14739(14)	0.08674(5)	0.32049(9)	Uani	0.01557(16)	2	1	d	?	?	?
La3	La	0.72189(13)	0.38749(4)	0.73243(8)	Uani	0.01265(14)	2	1	d	?	?	?
La4	La	0.64906(14)	0.10626(5)	0.29160(9)	Uani	0.0215(2)	2	1	d	?	?	?
Ti1	Ti	0.4710(4)	0.38034(11)	0.2392(3)	Uiso	0.0101(3)	2	1	d	?	?	?
Ti2	Ti	0.4187(4)	0.17378(11)	0.7765(3)	Uiso	0.0101(3)	2	1	d	?	?	?
Ti3	Ti	0.9674(4)	0.38176(10)	0.2402(3)	Uiso	0.0091(3)	2	1	d	?	?	?
Ti4	Ti	0.9222(4)	0.17637(11)	0.7736(3)	Uiso	0.0107(3)	2	1	d	?	?	?
O1	O	0.5189(10)	0.4834(5)	0.503(4)	Uiso	0.0182(16)	2	1	d	?	?	?
O2	O	0.4800(8)	0.2718(6)	0.4371(14)	Uiso	0.0231(17)	2	1	d	?	?	?
O3	O	0.3973(13)	0.0622(5)	0.5607(11)	Uiso	0.0125(12)	2	1	d	?	?	?
O4	O	0.2255(11)	0.3955(5)	0.2697(13)	Uiso	0.0209(14)	2	1	d	?	?	?
O5	O	0.1746(10)	0.1943(5)	0.7063(11)	Uiso	0.0131(12)	2	1	d	?	?	?
O6	O	0.4379(10)	0.3149(5)	0.9310(11)	Uiso	0.0106(13)	2	1	d	?	?	?
O7	O	0.3906(14)	0.0997(5)	0.0453(13)	Uiso	0.0240(17)	2	1	d	?	?	?
O8	O	0.9724(9)	0.4847(5)	0.5016(12)	Uiso	0.0152(16)	2	1	d	?	?	?
O9	O	0.9075(9)	0.2740(6)	0.4431(14)	Uiso	0.0245(18)	2	1	d	?	?	?
O10	O	0.8802(12)	0.0681(5)	0.5553(11)	Uiso	0.0124(13)	2	1	d	?	?	?
O11	O	0.7268(10)	0.4052(5)	0.1778(11)	Uiso	0.0153(13)	2	1	d	?	?	?
O12	O	0.6729(11)	0.1907(5)	0.7907(12)	Uiso	0.0166(13)	2	1	d	?	?	?
O13	O	0.9629(12)	0.3140(5)	0.9342(12)	Uiso	0.0144(13)	2	1	d	?	?	?
O14	O	0.9160(12)	0.0927(5)	0.0351(12)	Uiso	0.0166(16)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0110(2)	0.0143(2)	0.0157(3)	0.0022(4)	0.0004(4)	0.0023(2)
La2	La	0.0111(2)	0.0224(3)	0.0136(3)	0.0037(3)	0.0009(3)	-0.0037(2)
La3	La	0.0104(2)	0.0140(2)	0.0139(3)	0.0031(4)	0.0007(3)	0.0027(2)
La4	La	0.0113(2)	0.0317(3)	0.0228(4)	0.0071(4)	-0.0008(3)	-0.0090(3)

i500L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8531(2) Å [ Help ]

b: 13.0458(3) Å [ Help ]

c: 5.56970(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6554(3) ° [ Help ]

Volume: 564.12(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4096 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 787 K [ Help ]

μ: 17.548 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2659 [ Help ]

Nb. of observed reflections: 2355 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0308 [ Help ]

wR(obs): 0.0387 [ Help ]

R(all): 0.0341 [ Help ]

wR(all): 0.0400 [ Help ]

S(all): 1.18 [ Help ]

S(obs): 1.22 [ Help ]

Nb. of reflections: 2659 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0075 [ Help ]

Δ/σ(mean): 0.0011 [ Help ]

Δρ(max): 1.26 e_Å^-3 [ Help ]

Δρ(min): -0.87 e_Å^-3 [ Help ]

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

Extinction coefficient: 840(30) [ Help ]

Absolute structure remarks: 994 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22546(14)	0.39837(4)	0.73487(9)	Uani	0.01600(15)	2	1	d	?	?	?
La2	La	0.14790(15)	0.08781(5)	0.31927(10)	Uani	0.01900(17)	2	1	d	?	?	?
La3	La	0.72192(14)	0.38785(4)	0.73248(8)	Uani	0.01496(15)	2	1	d	?	?	?
La4	La	0.64943(15)	0.10528(5)	0.29336(9)	Uani	0.0249(2)	2	1	d	?	?	?
Ti1	Ti	0.4706(4)	0.38035(10)	0.2387(3)	Uiso	0.0120(3)	2	1	d	?	?	?
Ti2	Ti	0.4180(4)	0.17374(11)	0.7766(3)	Uiso	0.0113(3)	2	1	d	?	?	?
Ti3	Ti	0.9674(4)	0.38161(10)	0.2393(3)	Uiso	0.0108(3)	2	1	d	?	?	?
Ti4	Ti	0.9209(4)	0.17605(11)	0.7741(3)	Uiso	0.0118(3)	2	1	d	?	?	?
O1	O	0.5171(11)	0.4821(5)	0.502(4)	Uiso	0.0204(16)	2	1	d	?	?	?
O2	O	0.4757(9)	0.2725(6)	0.4384(14)	Uiso	0.0294(19)	2	1	d	?	?	?
O3	O	0.3974(13)	0.0617(5)	0.5591(12)	Uiso	0.0153(13)	2	1	d	?	?	?
O4	O	0.2252(12)	0.3961(5)	0.2672(13)	Uiso	0.0235(14)	2	1	d	?	?	?
O5	O	0.1745(11)	0.1941(5)	0.7094(12)	Uiso	0.0169(12)	2	1	d	?	?	?
O6	O	0.4387(11)	0.3141(4)	0.9318(11)	Uiso	0.0136(14)	2	1	d	?	?	?
O7	O	0.3895(15)	0.0990(5)	0.0444(13)	Uiso	0.0264(17)	2	1	d	?	?	?
O8	O	0.9737(10)	0.4848(5)	0.4996(11)	Uiso	0.0172(16)	2	1	d	?	?	?
O9	O	0.9107(9)	0.2744(6)	0.4443(14)	Uiso	0.0288(19)	2	1	d	?	?	?
O10	O	0.8833(13)	0.0685(5)	0.5537(11)	Uiso	0.0135(12)	2	1	d	?	?	?
O11	O	0.7270(11)	0.4049(5)	0.1820(11)	Uiso	0.0190(14)	2	1	d	?	?	?
O12	O	0.6724(12)	0.1908(4)	0.7858(11)	Uiso	0.0178(13)	2	1	d	?	?	?
O13	O	0.9634(12)	0.3127(5)	0.9368(12)	Uiso	0.0168(14)	2	1	d	?	?	?
O14	O	0.9122(14)	0.0933(5)	0.0363(12)	Uiso	0.0205(16)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0135(2)	0.0167(2)	0.0185(3)	0.0044(4)	0.0012(4)	0.0031(3)
La2	La	0.0131(2)	0.0280(3)	0.0164(3)	0.0049(3)	0.0004(3)	-0.0045(3)
La3	La	0.0127(2)	0.0165(2)	0.0165(3)	0.0048(4)	0.0013(4)	0.0037(2)
La4	La	0.0132(3)	0.0363(3)	0.0266(5)	0.0077(4)	-0.0013(4)	-0.0106(3)

i600L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8649(2) Å [ Help ]

b: 13.0552(3) Å [ Help ]

c: 5.57630(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6621(3) ° [ Help ]

Volume: 566.03(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4118 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 891 K [ Help ]

μ: 17.488 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2670 [ Help ]

Nb. of observed reflections: 2270 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0322 [ Help ]

wR(obs): 0.0404 [ Help ]

R(all): 0.0368 [ Help ]

wR(all): 0.0420 [ Help ]

S(all): 1.21 [ Help ]

S(obs): 1.27 [ Help ]

Nb. of reflections: 2670 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0059 [ Help ]

Δ/σ(mean): 0.0008 [ Help ]

Δρ(max): 1.72 e_Å^-3 [ Help ]

Δρ(min): -1.40 e_Å^-3 [ Help ]

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

Extinction coefficient: 900(40) [ Help ]

Absolute structure remarks: 995 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22532(15)	0.39762(4)	0.73434(9)	Uani	0.01849(16)	2	1	d	?	?	?
La2	La	0.14778(16)	0.08901(5)	0.31794(10)	Uani	0.02258(19)	2	1	d	?	?	?
La3	La	0.72221(14)	0.38836(4)	0.73239(9)	Uani	0.01759(16)	2	1	d	?	?	?
La4	La	0.64921(15)	0.10408(5)	0.29562(9)	Uani	0.0285(2)	2	1	d	?	?	?
Ti1	Ti	0.4708(4)	0.38035(11)	0.2376(4)	Uiso	0.0141(3)	2	1	d	?	?	?
Ti2	Ti	0.4191(4)	0.17378(11)	0.7761(3)	Uiso	0.0136(3)	2	1	d	?	?	?
Ti3	Ti	0.9679(4)	0.38159(11)	0.2386(3)	Uiso	0.0128(3)	2	1	d	?	?	?
Ti4	Ti	0.9216(4)	0.17585(11)	0.7742(3)	Uiso	0.0138(3)	2	1	d	?	?	?
O1	O	0.5165(11)	0.4829(5)	0.503(5)	Uiso	0.0212(17)	2	1	d	?	?	?
O2	O	0.4724(10)	0.2728(6)	0.4373(15)	Uiso	0.034(2)	2	1	d	?	?	?
O3	O	0.3981(15)	0.0624(5)	0.5604(12)	Uiso	0.0175(13)	2	1	d	?	?	?
O4	O	0.2256(13)	0.3963(5)	0.2628(14)	Uiso	0.0282(16)	2	1	d	?	?	?
O5	O	0.1741(12)	0.1933(5)	0.7138(12)	Uiso	0.0199(13)	2	1	d	?	?	?
O6	O	0.4389(12)	0.3140(5)	0.9321(11)	Uiso	0.0157(14)	2	1	d	?	?	?
O7	O	0.3898(17)	0.0989(6)	0.0437(14)	Uiso	0.0294(18)	2	1	d	?	?	?
O8	O	0.9775(11)	0.4853(5)	0.5012(12)	Uiso	0.0212(17)	2	1	d	?	?	?
O9	O	0.9139(10)	0.2753(7)	0.4440(15)	Uiso	0.036(2)	2	1	d	?	?	?
O10	O	0.8858(15)	0.0676(5)	0.5551(12)	Uiso	0.0186(13)	2	1	d	?	?	?
O11	O	0.7273(12)	0.4049(5)	0.1850(12)	Uiso	0.0236(15)	2	1	d	?	?	?
O12	O	0.6723(13)	0.1908(5)	0.7820(12)	Uiso	0.0223(14)	2	1	d	?	?	?
O13	O	0.9620(13)	0.3133(5)	0.9352(12)	Uiso	0.0196(14)	2	1	d	?	?	?
O14	O	0.9097(16)	0.0930(6)	0.0379(14)	Uiso	0.0278(18)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0152(3)	0.0195(2)	0.0213(3)	0.0044(4)	0.0014(4)	0.0032(3)
La2	La	0.0155(3)	0.0332(3)	0.0199(4)	0.0064(4)	-0.0002(4)	-0.0055(3)
La3	La	0.0142(3)	0.0195(2)	0.0196(3)	0.0047(4)	0.0019(4)	0.0045(3)
La4	La	0.0149(3)	0.0420(4)	0.0302(5)	0.0091(4)	-0.0021(4)	-0.0129(4)

i620L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8671(2) Å [ Help ]

b: 13.0568(3) Å [ Help ]

c: 5.57760(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6635(3) ° [ Help ]

Volume: 566.39(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4118 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 912 K [ Help ]

μ: 17.477 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2667 [ Help ]

Nb. of observed reflections: 2230 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0322 [ Help ]

wR(obs): 0.0402 [ Help ]

R(all): 0.0374 [ Help ]

wR(all): 0.0419 [ Help ]

S(all): 1.20 [ Help ]

S(obs): 1.26 [ Help ]

Nb. of reflections: 2667 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0074 [ Help ]

Δ/σ(mean): 0.0013 [ Help ]

Δρ(max): 1.83 e_Å^-3 [ Help ]

Δρ(min): -0.99 e_Å^-3 [ Help ]

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

Extinction coefficient: 830(40) [ Help ]

Absolute structure remarks: 993 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22484(13)	0.39744(4)	0.73438(10)	Uani	0.01907(16)	2	1	d	?	?	?
La2	La	0.14795(15)	0.08932(5)	0.31745(10)	Uani	0.02324(19)	2	1	d	?	?	?
La3	La	0.72200(13)	0.38851(4)	0.73239(9)	Uani	0.01808(16)	2	1	d	?	?	?
La4	La	0.64925(15)	0.10381(5)	0.29603(9)	Uani	0.0292(3)	2	1	d	?	?	?
Ti1	Ti	0.4702(4)	0.38057(11)	0.2376(4)	Uiso	0.0135(3)	2	1	d	?	?	?
Ti2	Ti	0.4197(4)	0.17376(11)	0.7763(3)	Uiso	0.0138(3)	2	1	d	?	?	?
Ti3	Ti	0.9673(4)	0.38144(11)	0.2386(3)	Uiso	0.0130(3)	2	1	d	?	?	?
Ti4	Ti	0.9220(4)	0.17570(11)	0.7741(3)	Uiso	0.0143(3)	2	1	d	?	?	?
O1	O	0.5156(12)	0.4822(5)	0.503(5)	Uiso	0.0214(17)	2	1	d	?	?	?
O2	O	0.4714(11)	0.2731(6)	0.4388(15)	Uiso	0.037(2)	2	1	d	?	?	?
O3	O	0.3993(15)	0.0626(5)	0.5600(12)	Uiso	0.0189(14)	2	1	d	?	?	?
O4	O	0.2228(13)	0.3961(5)	0.2596(14)	Uiso	0.0282(15)	2	1	d	?	?	?
O5	O	0.1755(13)	0.1928(5)	0.7140(13)	Uiso	0.0231(14)	2	1	d	?	?	?
O6	O	0.4393(12)	0.3138(5)	0.9326(11)	Uiso	0.0155(14)	2	1	d	?	?	?
O7	O	0.3928(17)	0.0977(6)	0.0448(14)	Uiso	0.0309(18)	2	1	d	?	?	?
O8	O	0.9777(12)	0.4843(5)	0.5014(12)	Uiso	0.0208(17)	2	1	d	?	?	?
O9	O	0.9132(10)	0.2758(6)	0.4441(15)	Uiso	0.034(2)	2	1	d	?	?	?
O10	O	0.8871(15)	0.0682(5)	0.5554(12)	Uiso	0.0196(14)	2	1	d	?	?	?
O11	O	0.7264(13)	0.4053(5)	0.1858(13)	Uiso	0.0243(15)	2	1	d	?	?	?
O12	O	0.6744(13)	0.1907(5)	0.7806(12)	Uiso	0.0209(13)	2	1	d	?	?	?
O13	O	0.9594(14)	0.3135(5)	0.9355(12)	Uiso	0.0191(14)	2	1	d	?	?	?
O14	O	0.9113(16)	0.0934(5)	0.0376(13)	Uiso	0.0249(18)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0153(3)	0.0207(3)	0.0216(3)	0.0040(4)	0.0012(4)	0.0036(3)
La2	La	0.0163(3)	0.0352(3)	0.0196(4)	0.0083(4)	0.0002(4)	-0.0054(3)
La3	La	0.0145(2)	0.0206(3)	0.0195(3)	0.0039(4)	0.0018(4)	0.0046(3)
La4	La	0.0156(3)	0.0437(4)	0.0304(6)	0.0109(5)	-0.0021(4)	-0.0134(4)

i640L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8696(2) Å [ Help ]

b: 13.0591(3) Å [ Help ]

c: 5.57870(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6649(3) ° [ Help ]

Volume: 566.78(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4123 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 933 K [ Help ]

μ: 17.465 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2669 [ Help ]

Nb. of observed reflections: 2210 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0319 [ Help ]

wR(obs): 0.0394 [ Help ]

R(all): 0.0379 [ Help ]

wR(all): 0.0413 [ Help ]

S(all): 1.20 [ Help ]

S(obs): 1.26 [ Help ]

Nb. of reflections: 2669 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0054 [ Help ]

Δ/σ(mean): 0.0007 [ Help ]

Δρ(max): 1.72 e_Å^-3 [ Help ]

Δρ(min): -1.06 e_Å^-3 [ Help ]

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

Extinction coefficient: 680(30) [ Help ]

Absolute structure remarks: 993 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22520(14)	0.39729(4)	0.73418(9)	Uani	0.01928(16)	2	1	d	?	?	?
La2	La	0.14802(15)	0.08956(5)	0.31710(10)	Uani	0.02383(19)	2	1	d	?	?	?
La3	La	0.72223(14)	0.38861(4)	0.73250(9)	Uani	0.01830(16)	2	1	d	?	?	?
La4	La	0.64914(15)	0.10362(5)	0.29649(9)	Uani	0.0299(3)	2	1	d	?	?	?
Ti1	Ti	0.4706(4)	0.38054(10)	0.2372(3)	Uiso	0.0134(3)	2	1	d	?	?	?
Ti2	Ti	0.4192(4)	0.17386(11)	0.7763(3)	Uiso	0.0141(3)	2	1	d	?	?	?
Ti3	Ti	0.9677(4)	0.38152(10)	0.2388(3)	Uiso	0.0129(3)	2	1	d	?	?	?
Ti4	Ti	0.9216(4)	0.17573(11)	0.7742(3)	Uiso	0.0144(3)	2	1	d	?	?	?
O1	O	0.5125(13)	0.4827(5)	0.503(5)	Uiso	0.0226(16)	2	1	d	?	?	?
O2	O	0.4709(11)	0.2728(6)	0.4405(15)	Uiso	0.038(2)	2	1	d	?	?	?
O3	O	0.3962(14)	0.0623(5)	0.5592(12)	Uiso	0.0180(13)	2	1	d	?	?	?
O4	O	0.2252(13)	0.3962(5)	0.2596(14)	Uiso	0.0303(16)	2	1	d	?	?	?
O5	O	0.1742(12)	0.1935(5)	0.7164(12)	Uiso	0.0209(13)	2	1	d	?	?	?
O6	O	0.4407(13)	0.3140(5)	0.9339(11)	Uiso	0.0164(14)	2	1	d	?	?	?
O7	O	0.3910(17)	0.0974(5)	0.0449(14)	Uiso	0.0294(17)	2	1	d	?	?	?
O8	O	0.9769(12)	0.4849(5)	0.5009(12)	Uiso	0.0193(17)	2	1	d	?	?	?
O9	O	0.9164(11)	0.2752(6)	0.4438(15)	Uiso	0.035(2)	2	1	d	?	?	?
O10	O	0.8842(14)	0.0675(5)	0.5554(12)	Uiso	0.0183(13)	2	1	d	?	?	?
O11	O	0.7277(13)	0.4040(5)	0.1836(13)	Uiso	0.0251(15)	2	1	d	?	?	?
O12	O	0.6720(13)	0.1903(4)	0.7789(12)	Uiso	0.0201(13)	2	1	d	?	?	?
O13	O	0.9594(14)	0.3135(5)	0.9356(12)	Uiso	0.0208(14)	2	1	d	?	?	?
O14	O	0.9102(16)	0.0940(5)	0.0373(13)	Uiso	0.0258(17)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0164(3)	0.0206(2)	0.0220(3)	0.0067(4)	0.0006(4)	0.0040(3)
La2	La	0.0164(3)	0.0365(3)	0.0199(4)	0.0084(4)	0.0006(4)	-0.0062(3)
La3	La	0.0159(3)	0.0205(2)	0.0199(3)	0.0070(4)	0.0009(4)	0.0051(3)
La4	La	0.0159(3)	0.0451(4)	0.0308(6)	0.0111(5)	-0.0016(4)	-0.0138(4)

i660L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.8721(2) Å [ Help ]

b: 13.0617(3) Å [ Help ]

c: 5.57990(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6658(3) ° [ Help ]

Volume: 567.19(2) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4128 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 954 K [ Help ]

μ: 17.453 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2673 [ Help ]

Nb. of observed reflections: 2216 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0340 [ Help ]

wR(obs): 0.0441 [ Help ]

R(all): 0.0404 [ Help ]

wR(all): 0.0469 [ Help ]

S(all): 1.25 [ Help ]

S(obs): 1.30 [ Help ]

Nb. of reflections: 2673 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0087 [ Help ]

Δ/σ(mean): 0.0015 [ Help ]

Δρ(max): 1.43 e_Å^-3 [ Help ]

Δρ(min): -1.35 e_Å^-3 [ Help ]

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

Extinction coefficient: 890(40) [ Help ]

Absolute structure remarks: 996 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22509(14)	0.39698(4)	0.73407(10)	Uani	0.02000(16)	2	1	d	?	?	?
La2	La	0.14805(16)	0.08990(5)	0.31663(11)	Uani	0.0246(2)	2	1	d	?	?	?
La3	La	0.72251(14)	0.38886(4)	0.73247(9)	Uani	0.01906(16)	2	1	d	?	?	?
La4	La	0.64918(16)	0.10316(5)	0.29713(10)	Uani	0.0308(3)	2	1	d	?	?	?
Ti1	Ti	0.4703(4)	0.38064(11)	0.2373(4)	Uiso	0.0137(3)	2	1	d	?	?	?
Ti2	Ti	0.4192(4)	0.17396(11)	0.7761(3)	Uiso	0.0143(3)	2	1	d	?	?	?
Ti3	Ti	0.9678(4)	0.38152(11)	0.2384(4)	Uiso	0.0133(3)	2	1	d	?	?	?
Ti4	Ti	0.9216(5)	0.17583(11)	0.7745(3)	Uiso	0.0146(3)	2	1	d	?	?	?
O1	O	0.5132(13)	0.4826(5)	0.501(5)	Uiso	0.0226(17)	2	1	d	?	?	?
O2	O	0.4710(11)	0.2726(6)	0.4389(16)	Uiso	0.037(2)	2	1	d	?	?	?
O3	O	0.3934(15)	0.0629(5)	0.5597(12)	Uiso	0.0182(13)	2	1	d	?	?	?
O4	O	0.2237(14)	0.3966(5)	0.2581(15)	Uiso	0.0298(16)	2	1	d	?	?	?
O5	O	0.1758(13)	0.1940(5)	0.7176(13)	Uiso	0.0233(14)	2	1	d	?	?	?
O6	O	0.4382(13)	0.3142(5)	0.9334(12)	Uiso	0.0173(15)	2	1	d	?	?	?
O7	O	0.3948(18)	0.0980(6)	0.0459(15)	Uiso	0.0311(18)	2	1	d	?	?	?
O8	O	0.9791(12)	0.4851(5)	0.5027(12)	Uiso	0.0202(17)	2	1	d	?	?	?
O9	O	0.9192(12)	0.2749(7)	0.4439(16)	Uiso	0.040(2)	2	1	d	?	?	?
O10	O	0.8834(14)	0.0680(5)	0.5536(12)	Uiso	0.0176(13)	2	1	d	?	?	?
O11	O	0.7259(13)	0.4042(5)	0.1879(13)	Uiso	0.0259(16)	2	1	d	?	?	?
O12	O	0.6746(14)	0.1908(5)	0.7767(12)	Uiso	0.0221(14)	2	1	d	?	?	?
O13	O	0.9582(14)	0.3134(5)	0.9366(13)	Uiso	0.0217(14)	2	1	d	?	?	?
O14	O	0.9129(16)	0.0945(6)	0.0373(14)	Uiso	0.0267(19)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0161(3)	0.0212(3)	0.0231(3)	0.0039(4)	0.0010(4)	0.0039(3)
La2	La	0.0163(3)	0.0375(3)	0.0210(4)	0.0072(4)	0.0006(4)	-0.0065(3)
La3	La	0.0152(3)	0.0212(3)	0.0213(3)	0.0044(4)	0.0014(4)	0.0055(3)
La4	La	0.0158(3)	0.0456(4)	0.0324(6)	0.0096(5)	-0.0007(4)	-0.0142(4)

i680L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.87490(10) Å [ Help ]

b: 13.0636(2) Å [ Help ]

c: 5.58110(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6677(5) ° [ Help ]

Volume: 567.596(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4127 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.02 ° [ Help ]

Cell measurement temperature: 974 K [ Help ]

μ: 17.44 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2674 [ Help ]

Nb. of observed reflections: 2148 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0334 [ Help ]

wR(obs): 0.0426 [ Help ]

R(all): 0.0404 [ Help ]

wR(all): 0.0449 [ Help ]

S(all): 1.31 [ Help ]

S(obs): 1.39 [ Help ]

Nb. of reflections: 2674 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0049 [ Help ]

Δ/σ(mean): 0.0010 [ Help ]

Δρ(max): 1.47 e_Å^-3 [ Help ]

Δρ(min): -1.32 e_Å^-3 [ Help ]

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

Extinction coefficient: 870(40) [ Help ]

Absolute structure remarks: 997 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22534(15)	0.39664(4)	0.73398(10)	Uani	0.02070(17)	2	1	d	?	?	?
La2	La	0.14841(17)	0.09031(5)	0.31605(11)	Uani	0.0257(2)	2	1	d	?	?	?
La3	La	0.72274(15)	0.38901(4)	0.73248(10)	Uani	0.01988(17)	2	1	d	?	?	?
La4	La	0.64952(16)	0.10288(5)	0.29775(10)	Uani	0.0319(3)	2	1	d	?	?	?
Ti1	Ti	0.4707(4)	0.38063(11)	0.2378(4)	Uiso	0.0144(3)	2	1	d	?	?	?
Ti2	Ti	0.4192(5)	0.17389(11)	0.7761(3)	Uiso	0.0150(3)	2	1	d	?	?	?
Ti3	Ti	0.9680(4)	0.38145(11)	0.2384(4)	Uiso	0.0139(3)	2	1	d	?	?	?
Ti4	Ti	0.9215(5)	0.17571(12)	0.7743(3)	Uiso	0.0153(3)	2	1	d	?	?	?
O1	O	0.5125(15)	0.4838(6)	0.500(5)	Uiso	0.0262(19)	2	1	d	?	?	?
O2	O	0.4691(12)	0.2735(7)	0.4400(16)	Uiso	0.036(2)	2	1	d	?	?	?
O3	O	0.3927(16)	0.0626(5)	0.5611(13)	Uiso	0.0205(14)	2	1	d	?	?	?
O4	O	0.2240(15)	0.3979(5)	0.2564(15)	Uiso	0.0291(16)	2	1	d	?	?	?
O5	O	0.1762(15)	0.1936(5)	0.7203(14)	Uiso	0.0260(15)	2	1	d	?	?	?
O6	O	0.4366(12)	0.3142(5)	0.9329(12)	Uiso	0.0158(16)	2	1	d	?	?	?
O7	O	0.3901(17)	0.0972(6)	0.0444(14)	Uiso	0.0283(18)	2	1	d	?	?	?
O8	O	0.9795(15)	0.4855(6)	0.5012(13)	Uiso	0.0257(19)	2	1	d	?	?	?
O9	O	0.9207(13)	0.2755(7)	0.4425(17)	Uiso	0.040(2)	2	1	d	?	?	?
O10	O	0.8823(15)	0.0671(5)	0.5559(13)	Uiso	0.0191(14)	2	1	d	?	?	?
O11	O	0.7260(15)	0.4051(5)	0.1891(14)	Uiso	0.0283(17)	2	1	d	?	?	?
O12	O	0.6729(15)	0.1900(5)	0.7778(13)	Uiso	0.0221(14)	2	1	d	?	?	?
O13	O	0.9558(15)	0.3140(5)	0.9350(13)	Uiso	0.0223(15)	2	1	d	?	?	?
O14	O	0.9072(18)	0.0927(6)	0.0362(15)	Uiso	0.0295(19)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0169(3)	0.0220(3)	0.0238(3)	0.0046(5)	0.0010(5)	0.0038(3)
La2	La	0.0174(3)	0.0398(4)	0.0213(4)	0.0085(5)	0.0003(4)	-0.0067(3)
La3	La	0.0165(3)	0.0218(3)	0.0221(3)	0.0049(5)	0.0015(5)	0.0060(3)
La4	La	0.0164(3)	0.0472(4)	0.0336(6)	0.0102(5)	-0.0011(5)	-0.0152(5)

i700L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.87750(10) Å [ Help ]

b: 13.0653(2) Å [ Help ]

c: 5.58220(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6695(5) ° [ Help ]

Volume: 567.966(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4146 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 995 K [ Help ]

μ: 17.429 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2683 [ Help ]

Nb. of observed reflections: 2088 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0338 [ Help ]

wR(obs): 0.0434 [ Help ]

R(all): 0.0419 [ Help ]

wR(all): 0.0460 [ Help ]

S(all): 1.31 [ Help ]

S(obs): 1.40 [ Help ]

Nb. of reflections: 2683 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0060 [ Help ]

Δ/σ(mean): 0.0011 [ Help ]

Δρ(max): 1.83 e_Å^-3 [ Help ]

Δρ(min): -1.38 e_Å^-3 [ Help ]

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

Extinction coefficient: 800(40) [ Help ]

Absolute structure remarks: 1000 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22490(15)	0.39643(4)	0.73361(10)	Uani	0.02132(17)	2	1	d	?	?	?
La2	La	0.14811(17)	0.09088(5)	0.31546(11)	Uani	0.0269(2)	2	1	d	?	?	?
La3	La	0.72259(15)	0.38933(4)	0.73257(10)	Uani	0.02033(17)	2	1	d	?	?	?
La4	La	0.64910(16)	0.10239(5)	0.29879(10)	Uani	0.0326(3)	2	1	d	?	?	?
Ti1	Ti	0.4706(4)	0.38062(11)	0.2375(4)	Uiso	0.0148(3)	2	1	d	?	?	?
Ti2	Ti	0.4191(4)	0.17399(12)	0.7756(3)	Uiso	0.0158(3)	2	1	d	?	?	?
Ti3	Ti	0.9684(4)	0.38143(11)	0.2380(4)	Uiso	0.0143(3)	2	1	d	?	?	?
Ti4	Ti	0.9212(5)	0.17555(12)	0.7742(3)	Uiso	0.0160(3)	2	1	d	?	?	?
O1	O	0.5106(16)	0.4826(6)	0.501(5)	Uiso	0.0249(18)	2	1	d	?	?	?
O2	O	0.4683(13)	0.2730(7)	0.4404(16)	Uiso	0.036(2)	2	1	d	?	?	?
O3	O	0.3938(17)	0.0628(5)	0.5601(13)	Uiso	0.0220(15)	2	1	d	?	?	?
O4	O	0.2238(16)	0.3967(5)	0.2535(16)	Uiso	0.0317(17)	2	1	d	?	?	?
O5	O	0.1754(15)	0.1934(5)	0.7242(14)	Uiso	0.0244(15)	2	1	d	?	?	?
O6	O	0.4378(13)	0.3140(5)	0.9309(12)	Uiso	0.0165(16)	2	1	d	?	?	?
O7	O	0.3935(19)	0.0977(6)	0.0437(15)	Uiso	0.0312(19)	2	1	d	?	?	?
O8	O	0.9809(16)	0.4845(6)	0.5014(13)	Uiso	0.0249(19)	2	1	d	?	?	?
O9	O	0.9257(15)	0.2734(7)	0.4435(17)	Uiso	0.044(2)	2	1	d	?	?	?
O10	O	0.8851(16)	0.0668(5)	0.5561(13)	Uiso	0.0186(14)	2	1	d	?	?	?
O11	O	0.7266(15)	0.4039(5)	0.1907(14)	Uiso	0.0288(17)	2	1	d	?	?	?
O12	O	0.6738(16)	0.1903(5)	0.7745(13)	Uiso	0.0231(14)	2	1	d	?	?	?
O13	O	0.9533(15)	0.3132(5)	0.9352(13)	Uiso	0.0240(15)	2	1	d	?	?	?
O14	O	0.9097(18)	0.0940(6)	0.0389(15)	Uiso	0.029(2)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0170(3)	0.0226(3)	0.0246(3)	0.0041(5)	0.0019(5)	0.0037(3)
La2	La	0.0170(3)	0.0417(4)	0.0229(4)	0.0073(5)	0.0002(4)	-0.0073(4)
La3	La	0.0165(3)	0.0222(3)	0.0228(3)	0.0044(5)	0.0021(5)	0.0058(3)
La4	La	0.0162(3)	0.0487(4)	0.0342(6)	0.0092(5)	-0.0015(5)	-0.0153(5)

d690L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.87670(10) Å [ Help ]

b: 13.0651(2) Å [ Help ]

c: 5.58140(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6686(5) ° [ Help ]

Volume: 567.820(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4132 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 985 K [ Help ]

μ: 17.433 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2674 [ Help ]

Nb. of observed reflections: 2023 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0351 [ Help ]

wR(obs): 0.0441 [ Help ]

R(all): 0.0432 [ Help ]

wR(all): 0.0471 [ Help ]

S(all): 1.21 [ Help ]

S(obs): 1.31 [ Help ]

Nb. of reflections: 2674 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0078 [ Help ]

Δ/σ(mean): 0.0011 [ Help ]

Δρ(max): 2.17 e_Å^-3 [ Help ]

Δρ(min): -1.33 e_Å^-3 [ Help ]

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

Extinction coefficient: 850(40) [ Help ]

Absolute structure remarks: 996 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.2245(2)	0.39654(4)	0.73395(11)	Uani	0.02103(19)	2	1	d	?	?	?
La2	La	0.1483(2)	0.09066(6)	0.31550(12)	Uani	0.0264(2)	2	1	d	?	?	?
La3	La	0.7222(2)	0.38920(4)	0.73257(10)	Uani	0.01993(19)	2	1	d	?	?	?
La4	La	0.6496(2)	0.10242(6)	0.29844(11)	Uani	0.0322(3)	2	1	d	?	?	?
Ti1	Ti	0.4711(6)	0.38064(12)	0.2373(4)	Uiso	0.0144(3)	2	1	d	?	?	?
Ti2	Ti	0.4225(6)	0.17405(12)	0.7756(3)	Uiso	0.0149(4)	2	1	d	?	?	?
Ti3	Ti	0.9691(6)	0.38142(12)	0.2380(4)	Uiso	0.0145(3)	2	1	d	?	?	?
Ti4	Ti	0.9245(6)	0.17572(12)	0.7741(3)	Uiso	0.0148(4)	2	1	d	?	?	?
O1	O	0.5128(18)	0.4834(6)	0.501(5)	Uiso	0.024(2)	2	1	d	?	?	?
O2	O	0.4618(16)	0.2716(8)	0.4410(18)	Uiso	0.045(3)	2	1	d	?	?	?
O3	O	0.391(2)	0.0625(5)	0.5604(13)	Uiso	0.0188(14)	2	1	d	?	?	?
O4	O	0.2250(18)	0.3970(6)	0.2558(17)	Uiso	0.0320(18)	2	1	d	?	?	?
O5	O	0.1750(17)	0.1933(5)	0.7203(14)	Uiso	0.0228(15)	2	1	d	?	?	?
O6	O	0.4368(16)	0.3139(5)	0.9345(13)	Uiso	0.0169(18)	2	1	d	?	?	?
O7	O	0.392(3)	0.0967(6)	0.0420(16)	Uiso	0.031(2)	2	1	d	?	?	?
O8	O	0.9818(18)	0.4845(6)	0.5023(14)	Uiso	0.026(2)	2	1	d	?	?	?
O9	O	0.9154(14)	0.2738(7)	0.4445(17)	Uiso	0.035(2)	2	1	d	?	?	?
O10	O	0.8812(19)	0.0676(5)	0.5536(13)	Uiso	0.0185(16)	2	1	d	?	?	?
O11	O	0.7275(17)	0.4048(6)	0.1888(15)	Uiso	0.0297(19)	2	1	d	?	?	?
O12	O	0.6722(19)	0.1902(5)	0.7750(14)	Uiso	0.0241(16)	2	1	d	?	?	?
O13	O	0.9533(18)	0.3134(5)	0.9366(14)	Uiso	0.0216(15)	2	1	d	?	?	?
O14	O	0.908(3)	0.0939(6)	0.0387(16)	Uiso	0.030(2)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0168(3)	0.0223(3)	0.0240(3)	0.0026(6)	0.0001(6)	0.0041(3)
La2	La	0.0182(3)	0.0403(4)	0.0224(4)	0.0094(6)	-0.0001(6)	-0.0070(4)
La3	La	0.0162(3)	0.0221(3)	0.0216(3)	0.0031(6)	0.0008(6)	0.0062(3)
La4	La	0.0169(4)	0.0478(4)	0.0341(7)	0.0117(7)	-0.0016(7)	-0.0155(5)

d670L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.87400(10) Å [ Help ]

b: 13.0627(2) Å [ Help ]

c: 5.58020(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6672(5) ° [ Help ]

Volume: 567.401(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4133 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 964 K [ Help ]

μ: 17.446 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2674 [ Help ]

Nb. of observed reflections: 2092 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0348 [ Help ]

wR(obs): 0.0444 [ Help ]

R(all): 0.0425 [ Help ]

wR(all): 0.0471 [ Help ]

S(all): 1.28 [ Help ]

S(obs): 1.37 [ Help ]

Nb. of reflections: 2674 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0087 [ Help ]

Δ/σ(mean): 0.0011 [ Help ]

Δρ(max): 2.15 e_Å^-3 [ Help ]

Δρ(min): -1.24 e_Å^-3 [ Help ]

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

Extinction coefficient: 800(40) [ Help ]

Absolute structure remarks: 995 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.2247(2)	0.39682(4)	0.73388(11)	Uani	0.02001(19)	2	1	d	?	?	?
La2	La	0.1485(2)	0.09021(6)	0.31612(12)	Uani	0.0256(2)	2	1	d	?	?	?
La3	La	0.7221(2)	0.38893(4)	0.73264(10)	Uani	0.01932(19)	2	1	d	?	?	?
La4	La	0.6498(2)	0.10295(6)	0.29771(11)	Uani	0.0310(3)	2	1	d	?	?	?
Ti1	Ti	0.4693(7)	0.38061(12)	0.2372(4)	Uiso	0.0140(3)	2	1	d	?	?	?
Ti2	Ti	0.4225(6)	0.17404(12)	0.7760(3)	Uiso	0.0142(4)	2	1	d	?	?	?
Ti3	Ti	0.9673(7)	0.38148(11)	0.2383(4)	Uiso	0.0130(3)	2	1	d	?	?	?
Ti4	Ti	0.9245(6)	0.17591(12)	0.7743(3)	Uiso	0.0145(4)	2	1	d	?	?	?
O1	O	0.5122(17)	0.4825(6)	0.503(5)	Uiso	0.022(2)	2	1	d	?	?	?
O2	O	0.4648(16)	0.2729(7)	0.4411(18)	Uiso	0.042(3)	2	1	d	?	?	?
O3	O	0.395(2)	0.0620(5)	0.5585(14)	Uiso	0.0191(15)	2	1	d	?	?	?
O4	O	0.2263(18)	0.3978(5)	0.2600(16)	Uiso	0.0302(18)	2	1	d	?	?	?
O5	O	0.1726(18)	0.1934(5)	0.7199(15)	Uiso	0.0231(15)	2	1	d	?	?	?
O6	O	0.4408(18)	0.3142(5)	0.9321(13)	Uiso	0.0189(18)	2	1	d	?	?	?
O7	O	0.391(3)	0.0970(6)	0.0420(16)	Uiso	0.032(2)	2	1	d	?	?	?
O8	O	0.9799(17)	0.4850(6)	0.5008(14)	Uiso	0.022(2)	2	1	d	?	?	?
O9	O	0.9150(14)	0.2749(7)	0.4443(18)	Uiso	0.037(3)	2	1	d	?	?	?
O10	O	0.885(2)	0.0674(5)	0.5546(13)	Uiso	0.0176(15)	2	1	d	?	?	?
O11	O	0.7279(17)	0.4043(5)	0.1889(14)	Uiso	0.0245(17)	2	1	d	?	?	?
O12	O	0.6711(18)	0.1906(5)	0.7765(13)	Uiso	0.0205(15)	2	1	d	?	?	?
O13	O	0.959(2)	0.3133(5)	0.9358(14)	Uiso	0.0216(16)	2	1	d	?	?	?
O14	O	0.910(2)	0.0938(6)	0.0366(15)	Uiso	0.028(2)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0156(3)	0.0214(3)	0.0229(3)	0.0028(6)	0.0005(7)	0.0042(3)
La2	La	0.0175(3)	0.0389(4)	0.0217(4)	0.0083(6)	-0.0008(6)	-0.0069(4)
La3	La	0.0153(3)	0.0213(3)	0.0213(3)	0.0029(6)	0.0014(7)	0.0057(3)
La4	La	0.0158(4)	0.0463(4)	0.0325(6)	0.0104(6)	-0.0023(7)	-0.0142(5)

d650L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.87130(10) Å [ Help ]

b: 13.0611(2) Å [ Help ]

c: 5.57890(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6654(5) ° [ Help ]

Volume: 567.008(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4132 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 943 K [ Help ]

μ: 17.458 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2672 [ Help ]

Nb. of observed reflections: 2131 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0333 [ Help ]

wR(obs): 0.0400 [ Help ]

R(all): 0.0400 [ Help ]

wR(all): 0.0422 [ Help ]

S(all): 1.24 [ Help ]

S(obs): 1.32 [ Help ]

Nb. of reflections: 2672 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0080 [ Help ]

Δ/σ(mean): 0.0012 [ Help ]

Δρ(max): 1.58 e_Å^-3 [ Help ]

Δρ(min): -1.34 e_Å^-3 [ Help ]

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

Extinction coefficient: 960(40) [ Help ]

Absolute structure remarks: 995 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22457(19)	0.39709(4)	0.73414(11)	Uani	0.01996(18)	2	1	d	?	?	?
La2	La	0.1486(2)	0.08987(5)	0.31665(11)	Uani	0.0247(2)	2	1	d	?	?	?
La3	La	0.72181(19)	0.38877(4)	0.73253(10)	Uani	0.01891(18)	2	1	d	?	?	?
La4	La	0.6499(2)	0.10325(5)	0.29697(10)	Uani	0.0307(3)	2	1	d	?	?	?
Ti1	Ti	0.4699(7)	0.38048(11)	0.2375(4)	Uiso	0.0145(3)	2	1	d	?	?	?
Ti2	Ti	0.4222(6)	0.17382(11)	0.7761(3)	Uiso	0.0140(3)	2	1	d	?	?	?
Ti3	Ti	0.9677(6)	0.38148(11)	0.2382(4)	Uiso	0.0135(3)	2	1	d	?	?	?
Ti4	Ti	0.9243(6)	0.17574(12)	0.7745(3)	Uiso	0.0144(4)	2	1	d	?	?	?
O1	O	0.5171(15)	0.4830(5)	0.501(5)	Uiso	0.020(2)	2	1	d	?	?	?
O2	O	0.4689(13)	0.2727(7)	0.4407(17)	Uiso	0.037(2)	2	1	d	?	?	?
O3	O	0.393(2)	0.0626(5)	0.5591(13)	Uiso	0.0204(15)	2	1	d	?	?	?
O4	O	0.2256(16)	0.3965(5)	0.2604(15)	Uiso	0.0290(17)	2	1	d	?	?	?
O5	O	0.1755(16)	0.1935(5)	0.7164(14)	Uiso	0.0220(14)	2	1	d	?	?	?
O6	O	0.4355(14)	0.3145(5)	0.9331(12)	Uiso	0.0137(17)	2	1	d	?	?	?
O7	O	0.394(2)	0.0984(6)	0.0423(15)	Uiso	0.0284(18)	2	1	d	?	?	?
O8	O	0.9835(17)	0.4843(6)	0.5021(13)	Uiso	0.0233(18)	2	1	d	?	?	?
O9	O	0.9152(13)	0.2742(7)	0.4451(17)	Uiso	0.037(2)	2	1	d	?	?	?
O10	O	0.8816(19)	0.0673(5)	0.5533(13)	Uiso	0.0183(16)	2	1	d	?	?	?
O11	O	0.7276(16)	0.4045(5)	0.1863(14)	Uiso	0.0266(17)	2	1	d	?	?	?
O12	O	0.6742(17)	0.1902(5)	0.7777(13)	Uiso	0.0217(14)	2	1	d	?	?	?
O13	O	0.9542(18)	0.3131(5)	0.9365(13)	Uiso	0.0228(15)	2	1	d	?	?	?
O14	O	0.912(2)	0.0941(5)	0.0393(14)	Uiso	0.0227(19)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0158(3)	0.0210(3)	0.0230(3)	0.0027(6)	0.0014(7)	0.0038(3)
La2	La	0.0169(3)	0.0370(3)	0.0214(4)	0.0077(5)	0.0001(6)	-0.0063(3)
La3	La	0.0147(3)	0.0211(3)	0.0208(3)	0.0024(6)	0.0015(7)	0.0057(3)
La4	La	0.0158(3)	0.0455(4)	0.0325(6)	0.0098(6)	-0.0009(7)	-0.0146(5)

d630L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.86880(10) Å [ Help ]

b: 13.0593(2) Å [ Help ]

c: 5.57760(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6638(5) ° [ Help ]

Volume: 566.620(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4130 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 922 K [ Help ]

μ: 17.47 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2674 [ Help ]

Nb. of observed reflections: 2166 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0333 [ Help ]

wR(obs): 0.0412 [ Help ]

R(all): 0.0393 [ Help ]

wR(all): 0.0432 [ Help ]

S(all): 1.22 [ Help ]

S(obs): 1.29 [ Help ]

Nb. of reflections: 2674 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0090 [ Help ]

Δ/σ(mean): 0.0017 [ Help ]

Δρ(max): 1.73 e_Å^-3 [ Help ]

Δρ(min): -1.13 e_Å^-3 [ Help ]

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

Extinction coefficient: 810(40) [ Help ]

Absolute structure remarks: 995 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22455(18)	0.39728(4)	0.73433(10)	Uani	0.01902(18)	2	1	d	?	?	?
La2	La	0.1485(2)	0.08950(5)	0.31718(11)	Uani	0.0235(2)	2	1	d	?	?	?
La3	La	0.72182(18)	0.38872(4)	0.73249(10)	Uani	0.01818(18)	2	1	d	?	?	?
La4	La	0.6498(2)	0.10364(5)	0.29635(10)	Uani	0.0296(3)	2	1	d	?	?	?
Ti1	Ti	0.4690(7)	0.38059(11)	0.2379(4)	Uiso	0.0134(3)	2	1	d	?	?	?
Ti2	Ti	0.4215(7)	0.17377(11)	0.7757(3)	Uiso	0.0135(3)	2	1	d	?	?	?
Ti3	Ti	0.9662(6)	0.38151(11)	0.2385(4)	Uiso	0.0124(3)	2	1	d	?	?	?
Ti4	Ti	0.9240(7)	0.17576(12)	0.7739(3)	Uiso	0.0140(4)	2	1	d	?	?	?
O1	O	0.5168(14)	0.4830(5)	0.500(5)	Uiso	0.0200(19)	2	1	d	?	?	?
O2	O	0.4669(14)	0.2726(7)	0.4396(17)	Uiso	0.039(2)	2	1	d	?	?	?
O3	O	0.396(2)	0.0620(5)	0.5608(13)	Uiso	0.0194(15)	2	1	d	?	?	?
O4	O	0.2252(15)	0.3962(5)	0.2608(15)	Uiso	0.0278(16)	2	1	d	?	?	?
O5	O	0.1750(16)	0.1943(5)	0.7167(14)	Uiso	0.0219(14)	2	1	d	?	?	?
O6	O	0.4366(15)	0.3146(5)	0.9318(12)	Uiso	0.0146(17)	2	1	d	?	?	?
O7	O	0.391(2)	0.0969(6)	0.0438(14)	Uiso	0.0270(19)	2	1	d	?	?	?
O8	O	0.9800(15)	0.4840(6)	0.5011(13)	Uiso	0.0229(19)	2	1	d	?	?	?
O9	O	0.9140(12)	0.2756(7)	0.4444(16)	Uiso	0.034(2)	2	1	d	?	?	?
O10	O	0.884(2)	0.0667(5)	0.5566(13)	Uiso	0.0179(15)	2	1	d	?	?	?
O11	O	0.7273(15)	0.4048(5)	0.1859(13)	Uiso	0.0238(16)	2	1	d	?	?	?
O12	O	0.6729(16)	0.1905(5)	0.7807(13)	Uiso	0.0210(14)	2	1	d	?	?	?
O13	O	0.9567(18)	0.3136(5)	0.9345(13)	Uiso	0.0195(15)	2	1	d	?	?	?
O14	O	0.908(2)	0.0934(6)	0.0365(14)	Uiso	0.0256(19)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0153(3)	0.0204(3)	0.0214(3)	0.0029(6)	0.0005(7)	0.0041(3)
La2	La	0.0161(3)	0.0357(3)	0.0199(4)	0.0070(5)	-0.0007(5)	-0.0066(3)
La3	La	0.0145(3)	0.0207(3)	0.0194(3)	0.0028(6)	0.0007(7)	0.0050(3)
La4	La	0.0152(3)	0.0443(4)	0.0306(6)	0.0086(6)	-0.0016(6)	-0.0132(4)

d610L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.86630(10) Å [ Help ]

b: 13.0573(2) Å [ Help ]

c: 5.57630(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6624(5) ° [ Help ]

Volume: 566.223(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4124 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.04 ° [ Help ]

Cell measurement temperature: 902 K [ Help ]

μ: 17.483 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2669 [ Help ]

Nb. of observed reflections: 2190 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0330 [ Help ]

wR(obs): 0.0405 [ Help ]

R(all): 0.0391 [ Help ]

wR(all): 0.0424 [ Help ]

S(all): 1.24 [ Help ]

S(obs): 1.31 [ Help ]

Nb. of reflections: 2669 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0097 [ Help ]

Δ/σ(mean): 0.0016 [ Help ]

Δρ(max): 1.85 e_Å^-3 [ Help ]

Δρ(min): -1.32 e_Å^-3 [ Help ]

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

Extinction coefficient: 920(40) [ Help ]

Absolute structure remarks: 994 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22473(19)	0.39750(4)	0.73436(10)	Uani	0.01841(18)	2	1	d	?	?	?
La2	La	0.1487(2)	0.08920(5)	0.31755(11)	Uani	0.0229(2)	2	1	d	?	?	?
La3	La	0.72192(19)	0.38853(4)	0.73259(10)	Uani	0.01753(18)	2	1	d	?	?	?
La4	La	0.6500(2)	0.10390(5)	0.29593(10)	Uani	0.0291(3)	2	1	d	?	?	?
Ti1	Ti	0.4686(6)	0.38056(11)	0.2379(4)	Uiso	0.0132(3)	2	1	d	?	?	?
Ti2	Ti	0.4213(6)	0.17390(11)	0.7758(3)	Uiso	0.0132(3)	2	1	d	?	?	?
Ti3	Ti	0.9657(6)	0.38140(11)	0.2380(4)	Uiso	0.0122(3)	2	1	d	?	?	?
Ti4	Ti	0.9237(6)	0.17580(12)	0.7736(3)	Uiso	0.0134(4)	2	1	d	?	?	?
O1	O	0.5173(13)	0.4819(5)	0.502(5)	Uiso	0.0167(19)	2	1	d	?	?	?
O2	O	0.4712(12)	0.2724(6)	0.4399(16)	Uiso	0.032(2)	2	1	d	?	?	?
O3	O	0.3988(19)	0.0616(5)	0.5592(13)	Uiso	0.0170(15)	2	1	d	?	?	?
O4	O	0.2253(15)	0.3958(5)	0.2624(15)	Uiso	0.0263(16)	2	1	d	?	?	?
O5	O	0.1734(16)	0.1940(5)	0.7135(14)	Uiso	0.0221(14)	2	1	d	?	?	?
O6	O	0.4399(16)	0.3141(5)	0.9324(12)	Uiso	0.0155(17)	2	1	d	?	?	?
O7	O	0.395(2)	0.0981(6)	0.0445(15)	Uiso	0.0279(18)	2	1	d	?	?	?
O8	O	0.9815(16)	0.4841(6)	0.5011(13)	Uiso	0.0230(19)	2	1	d	?	?	?
O9	O	0.9161(13)	0.2753(7)	0.4435(16)	Uiso	0.033(2)	2	1	d	?	?	?
O10	O	0.8860(19)	0.0674(5)	0.5542(13)	Uiso	0.0164(14)	2	1	d	?	?	?
O11	O	0.7269(15)	0.4038(5)	0.1855(14)	Uiso	0.0240(16)	2	1	d	?	?	?
O12	O	0.6727(16)	0.1906(5)	0.7823(13)	Uiso	0.0214(15)	2	1	d	?	?	?
O13	O	0.9613(19)	0.3131(5)	0.9354(13)	Uiso	0.0218(16)	2	1	d	?	?	?
O14	O	0.9125(18)	0.0932(6)	0.0381(14)	Uiso	0.0227(19)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0152(3)	0.0197(3)	0.0206(3)	0.0036(6)	0.0001(7)	0.0035(3)
La2	La	0.0156(3)	0.0347(3)	0.0195(4)	0.0072(5)	-0.0002(5)	-0.0057(3)
La3	La	0.0141(3)	0.0199(3)	0.0188(3)	0.0032(6)	0.0005(7)	0.0052(3)
La4	La	0.0151(3)	0.0432(4)	0.0303(6)	0.0089(6)	-0.0011(6)	-0.0137(4)

d590L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.86400(10) Å [ Help ]

b: 13.0552(2) Å [ Help ]

c: 5.57510(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6611(5) ° [ Help ]

Volume: 565.847(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4121 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.01 ° [ Help ]

Cell measurement temperature: 881 K [ Help ]

μ: 17.494 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2665 [ Help ]

Nb. of observed reflections: 2195 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0330 [ Help ]

wR(obs): 0.0400 [ Help ]

R(all): 0.0387 [ Help ]

wR(all): 0.0420 [ Help ]

S(all): 1.22 [ Help ]

S(obs): 1.28 [ Help ]

Nb. of reflections: 2665 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0064 [ Help ]

Δ/σ(mean): 0.0014 [ Help ]

Δρ(max): 1.70 e_Å^-3 [ Help ]

Δρ(min): -1.30 e_Å^-3 [ Help ]

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

Extinction coefficient: 850(40) [ Help ]

Absolute structure remarks: 993 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.2251(2)	0.39770(4)	0.73439(10)	Uani	0.01809(18)	2	1	d	?	?	?
La2	La	0.1491(2)	0.08889(5)	0.31795(11)	Uani	0.0220(2)	2	1	d	?	?	?
La3	La	0.7220(2)	0.38835(4)	0.73244(10)	Uani	0.01705(18)	2	1	d	?	?	?
La4	La	0.6506(2)	0.10422(5)	0.29550(10)	Uani	0.0282(3)	2	1	d	?	?	?
Ti1	Ti	0.4688(6)	0.38054(11)	0.2377(4)	Uiso	0.0128(3)	2	1	d	?	?	?
Ti2	Ti	0.4209(7)	0.17391(12)	0.7758(3)	Uiso	0.0134(3)	2	1	d	?	?	?
Ti3	Ti	0.9658(6)	0.38149(11)	0.2386(4)	Uiso	0.0118(3)	2	1	d	?	?	?
Ti4	Ti	0.9236(7)	0.17602(12)	0.7744(3)	Uiso	0.0135(4)	2	1	d	?	?	?
O1	O	0.5156(14)	0.4826(6)	0.501(5)	Uiso	0.022(2)	2	1	d	?	?	?
O2	O	0.4737(11)	0.2711(7)	0.4375(16)	Uiso	0.032(2)	2	1	d	?	?	?
O3	O	0.3973(19)	0.0622(5)	0.5595(13)	Uiso	0.0163(14)	2	1	d	?	?	?
O4	O	0.2253(15)	0.3965(5)	0.2652(15)	Uiso	0.0263(16)	2	1	d	?	?	?
O5	O	0.1740(15)	0.1941(5)	0.7135(13)	Uiso	0.0204(14)	2	1	d	?	?	?
O6	O	0.4385(15)	0.3145(5)	0.9323(12)	Uiso	0.0145(17)	2	1	d	?	?	?
O7	O	0.390(2)	0.0986(6)	0.0434(15)	Uiso	0.029(2)	2	1	d	?	?	?
O8	O	0.9773(14)	0.4846(6)	0.4993(13)	Uiso	0.0201(19)	2	1	d	?	?	?
O9	O	0.9139(12)	0.2750(7)	0.4438(17)	Uiso	0.035(2)	2	1	d	?	?	?
O10	O	0.8842(18)	0.0682(5)	0.5555(12)	Uiso	0.0151(14)	2	1	d	?	?	?
O11	O	0.7278(15)	0.4049(5)	0.1850(14)	Uiso	0.0248(17)	2	1	d	?	?	?
O12	O	0.6718(15)	0.1901(5)	0.7829(13)	Uiso	0.0197(14)	2	1	d	?	?	?
O13	O	0.9615(18)	0.3131(5)	0.9368(13)	Uiso	0.0196(16)	2	1	d	?	?	?
O14	O	0.9112(19)	0.0927(6)	0.0371(14)	Uiso	0.025(2)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0145(3)	0.0194(3)	0.0207(3)	0.0033(6)	-0.0004(7)	0.0037(3)
La2	La	0.0152(3)	0.0325(3)	0.0194(4)	0.0070(5)	-0.0006(5)	-0.0059(3)
La3	La	0.0137(3)	0.0193(3)	0.0185(3)	0.0036(6)	-0.0002(7)	0.0045(3)
La4	La	0.0143(3)	0.0417(4)	0.0296(6)	0.0079(6)	-0.0015(5)	-0.0125(4)

d550L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.85900(10) Å [ Help ]

b: 13.0513(2) Å [ Help ]

c: 5.57280(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6583(5) ° [ Help ]

Volume: 565.089(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4111 [ Help ]

θ(min) for cell determination: 2.62 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 839 K [ Help ]

μ: 17.518 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2666 [ Help ]

Nb. of observed reflections: 2283 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0323 [ Help ]

wR(obs): 0.0399 [ Help ]

R(all): 0.0372 [ Help ]

wR(all): 0.0418 [ Help ]

S(all): 1.21 [ Help ]

S(obs): 1.26 [ Help ]

Nb. of reflections: 2666 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0079 [ Help ]

Δ/σ(mean): 0.0017 [ Help ]

Δρ(max): 1.85 e_Å^-3 [ Help ]

Δρ(min): -1.05 e_Å^-3 [ Help ]

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

Extinction coefficient: 800(40) [ Help ]

Absolute structure remarks: 993 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22503(17)	0.39796(4)	0.73456(10)	Uani	0.01704(17)	2	1	d	?	?	?
La2	La	0.14880(19)	0.08843(5)	0.31841(10)	Uani	0.02053(19)	2	1	d	?	?	?
La3	La	0.72182(17)	0.38811(4)	0.73255(9)	Uani	0.01619(17)	2	1	d	?	?	?
La4	La	0.65043(18)	0.10475(5)	0.29450(10)	Uani	0.0267(2)	2	1	d	?	?	?
Ti1	Ti	0.4680(6)	0.38057(11)	0.2389(4)	Uiso	0.0124(3)	2	1	d	?	?	?
Ti2	Ti	0.4215(6)	0.17380(11)	0.7763(3)	Uiso	0.0124(3)	2	1	d	?	?	?
Ti3	Ti	0.9649(5)	0.38148(11)	0.2388(4)	Uiso	0.0113(3)	2	1	d	?	?	?
Ti4	Ti	0.9240(6)	0.17593(11)	0.7743(3)	Uiso	0.0126(3)	2	1	d	?	?	?
O1	O	0.5151(13)	0.4825(5)	0.503(5)	Uiso	0.0212(19)	2	1	d	?	?	?
O2	O	0.4741(11)	0.2726(6)	0.4403(15)	Uiso	0.030(2)	2	1	d	?	?	?
O3	O	0.3971(19)	0.0619(5)	0.5595(13)	Uiso	0.0164(14)	2	1	d	?	?	?
O4	O	0.2268(13)	0.3973(5)	0.2677(14)	Uiso	0.0225(15)	2	1	d	?	?	?
O5	O	0.1741(14)	0.1941(5)	0.7159(13)	Uiso	0.0185(13)	2	1	d	?	?	?
O6	O	0.4370(13)	0.3146(5)	0.9295(11)	Uiso	0.0116(15)	2	1	d	?	?	?
O7	O	0.392(2)	0.0984(6)	0.0419(15)	Uiso	0.0297(19)	2	1	d	?	?	?
O8	O	0.9748(12)	0.4841(5)	0.4998(12)	Uiso	0.0180(18)	2	1	d	?	?	?
O9	O	0.9128(11)	0.2758(7)	0.4408(16)	Uiso	0.033(2)	2	1	d	?	?	?
O10	O	0.8826(18)	0.0674(5)	0.5543(12)	Uiso	0.0160(14)	2	1	d	?	?	?
O11	O	0.7284(13)	0.4054(5)	0.1824(13)	Uiso	0.0222(15)	2	1	d	?	?	?
O12	O	0.6726(15)	0.1912(5)	0.7857(12)	Uiso	0.0193(14)	2	1	d	?	?	?
O13	O	0.9598(17)	0.3143(5)	0.9357(13)	Uiso	0.0205(15)	2	1	d	?	?	?
O14	O	0.9116(17)	0.0926(5)	0.0355(13)	Uiso	0.0196(17)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0137(3)	0.0181(3)	0.0194(3)	0.0027(5)	-0.0005(6)	0.0031(3)
La2	La	0.0145(3)	0.0301(3)	0.0179(4)	0.0063(4)	-0.0004(4)	-0.0051(3)
La3	La	0.0132(3)	0.0182(2)	0.0174(3)	0.0031(5)	0.0001(6)	0.0043(3)
La4	La	0.0140(3)	0.0394(4)	0.0279(5)	0.0078(5)	-0.0012(5)	-0.0115(4)

d300L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.83240(10) Å [ Help ]

b: 13.0282(2) Å [ Help ]

c: 5.55760(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6441(5) ° [ Help ]

Volume: 560.667(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4062 [ Help ]

θ(min) for cell determination: 2.63 ° [ Help ]

θ(max) for cell determination: 30.03 ° [ Help ]

Cell measurement temperature: 580 K [ Help ]

μ: 17.656 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2636 [ Help ]

Nb. of observed reflections: 2413 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0306 [ Help ]

wR(obs): 0.0385 [ Help ]

R(all): 0.0333 [ Help ]

wR(all): 0.0400 [ Help ]

S(all): 1.21 [ Help ]

S(obs): 1.22 [ Help ]

Nb. of reflections: 2636 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0085 [ Help ]

Δ/σ(mean): 0.0011 [ Help ]

Δρ(max): 1.16 e_Å^-3 [ Help ]

Δρ(min): -1.24 e_Å^-3 [ Help ]

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

Extinction coefficient: 880(40) [ Help ]

Absolute structure remarks: 979 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22723(14)	0.39944(4)	0.73587(9)	Uani	0.01148(15)	2	1	d	?	?	?
La2	La	0.14802(16)	0.08605(5)	0.32124(9)	Uani	0.01301(16)	2	1	d	?	?	?
La3	La	0.72314(14)	0.38715(4)	0.73263(9)	Uani	0.01060(15)	2	1	d	?	?	?
La4	La	0.65025(16)	0.10700(5)	0.29011(9)	Uani	0.0184(2)	2	1	d	?	?	?
Ti1	Ti	0.4731(4)	0.38037(11)	0.2396(4)	Uiso	0.0088(3)	2	1	d	?	?	?
Ti2	Ti	0.4187(6)	0.17373(11)	0.7760(3)	Uiso	0.0084(3)	2	1	d	?	?	?
Ti3	Ti	0.9694(4)	0.38161(11)	0.2406(3)	Uiso	0.0088(3)	2	1	d	?	?	?
Ti4	Ti	0.9227(6)	0.17642(11)	0.7735(3)	Uiso	0.0085(3)	2	1	d	?	?	?
O1	O	0.5201(10)	0.4826(5)	0.501(5)	Uiso	0.0159(18)	2	1	d	?	?	?
O2	O	0.4805(9)	0.2716(6)	0.4368(15)	Uiso	0.0213(19)	2	1	d	?	?	?
O3	O	0.3959(14)	0.0614(5)	0.5621(12)	Uiso	0.0114(12)	2	1	d	?	?	?
O4	O	0.2239(11)	0.3950(5)	0.2737(13)	Uiso	0.0166(14)	2	1	d	?	?	?
O5	O	0.1741(11)	0.1951(5)	0.7050(12)	Uiso	0.0119(12)	2	1	d	?	?	?
O6	O	0.4370(12)	0.3137(5)	0.9303(11)	Uiso	0.0090(15)	2	1	d	?	?	?
O7	O	0.3878(16)	0.0994(5)	0.0437(13)	Uiso	0.0196(17)	2	1	d	?	?	?
O8	O	0.9715(10)	0.4833(5)	0.5019(12)	Uiso	0.0124(16)	2	1	d	?	?	?
O9	O	0.9063(9)	0.2737(6)	0.4429(14)	Uiso	0.0195(18)	2	1	d	?	?	?
O10	O	0.8795(13)	0.0685(5)	0.5531(11)	Uiso	0.0087(13)	2	1	d	?	?	?
O11	O	0.7260(11)	0.4056(5)	0.1759(12)	Uiso	0.0139(13)	2	1	d	?	?	?
O12	O	0.6728(12)	0.1909(5)	0.7934(12)	Uiso	0.0140(13)	2	1	d	?	?	?
O13	O	0.9649(14)	0.3130(5)	0.9340(12)	Uiso	0.0146(15)	2	1	d	?	?	?
O14	O	0.9117(14)	0.0915(5)	0.0363(12)	Uiso	0.0145(16)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0094(2)	0.0120(2)	0.0130(3)	0.0013(4)	0.0000(5)	0.0018(2)
La2	La	0.0101(2)	0.0174(3)	0.0120(3)	0.0035(3)	0.0001(3)	-0.0029(2)
La3	La	0.0092(2)	0.0114(2)	0.0117(3)	0.0034(4)	0.0006(5)	0.0021(2)
La4	La	0.0095(3)	0.0264(3)	0.0199(4)	0.0049(4)	-0.0007(4)	-0.0075(3)

d100L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.81500(10) Å [ Help ]

b: 13.0133(2) Å [ Help ]

c: 5.54700(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6348(5) ° [ Help ]

Volume: 557.730(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4066 [ Help ]

θ(min) for cell determination: 2.64 ° [ Help ]

θ(max) for cell determination: 30.02 ° [ Help ]

Cell measurement temperature: 373 K [ Help ]

μ: 17.749 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2630 [ Help ]

Nb. of observed reflections: 2476 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0285 [ Help ]

wR(obs): 0.0362 [ Help ]

R(all): 0.0302 [ Help ]

wR(all): 0.0373 [ Help ]

S(all): 1.13 [ Help ]

S(obs): 1.13 [ Help ]

Nb. of reflections: 2630 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0087 [ Help ]

Δ/σ(mean): 0.0014 [ Help ]

Δρ(max): 1.30 e_Å^-3 [ Help ]

Δρ(min): -1.27 e_Å^-3 [ Help ]

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

Extinction coefficient: 910(40) [ Help ]

Absolute structure remarks: 974 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22596(15)	0.40035(4)	0.73687(8)	Uani	0.00758(13)	2	1	d	?	?	?
La2	La	0.14862(15)	0.08467(4)	0.32283(9)	Uani	0.00833(14)	2	1	d	?	?	?
La3	La	0.72123(14)	0.38660(4)	0.73276(8)	Uani	0.00704(13)	2	1	d	?	?	?
La4	La	0.65097(15)	0.10840(4)	0.28705(9)	Uani	0.01243(16)	2	1	d	?	?	?
Ti1	Ti	0.4690(4)	0.38020(10)	0.2408(3)	Uiso	0.0064(3)	2	1	d	?	?	?
Ti2	Ti	0.4191(5)	0.17393(10)	0.7767(3)	Uiso	0.0061(3)	2	1	d	?	?	?
Ti3	Ti	0.9654(4)	0.38168(10)	0.2418(3)	Uiso	0.0059(3)	2	1	d	?	?	?
Ti4	Ti	0.9234(5)	0.17671(10)	0.7729(3)	Uiso	0.0061(3)	2	1	d	?	?	?
O1	O	0.5227(8)	0.4826(5)	0.502(4)	Uiso	0.0093(15)	2	1	d	?	?	?
O2	O	0.4834(7)	0.2723(5)	0.4368(13)	Uiso	0.0127(15)	2	1	d	?	?	?
O3	O	0.4032(12)	0.0612(5)	0.5604(11)	Uiso	0.0075(12)	2	1	d	?	?	?
O4	O	0.2256(10)	0.3946(4)	0.2757(12)	Uiso	0.0125(13)	2	1	d	?	?	?
O5	O	0.1761(10)	0.1957(5)	0.7012(11)	Uiso	0.0102(11)	2	1	d	?	?	?
O6	O	0.4374(11)	0.3144(4)	0.9297(10)	Uiso	0.0060(13)	2	1	d	?	?	?
O7	O	0.3895(13)	0.1002(5)	0.0450(12)	Uiso	0.0153(15)	2	1	d	?	?	?
O8	O	0.9704(9)	0.4833(5)	0.5007(12)	Uiso	0.0113(15)	2	1	d	?	?	?
O9	O	0.9023(8)	0.2727(5)	0.4433(13)	Uiso	0.0129(15)	2	1	d	?	?	?
O10	O	0.8820(12)	0.0680(5)	0.5514(11)	Uiso	0.0074(12)	2	1	d	?	?	?
O11	O	0.7282(10)	0.4064(4)	0.1750(11)	Uiso	0.0090(12)	2	1	d	?	?	?
O12	O	0.6737(10)	0.1916(4)	0.7996(11)	Uiso	0.0109(12)	2	1	d	?	?	?
O13	O	0.9660(12)	0.3137(4)	0.9338(11)	Uiso	0.0078(13)	2	1	d	?	?	?
O14	O	0.9162(11)	0.0910(5)	0.0331(11)	Uiso	0.0083(14)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0063(2)	0.0081(2)	0.0087(2)	0.0023(4)	-0.0001(4)	0.0009(2)
La2	La	0.0069(2)	0.0110(2)	0.0077(3)	0.0033(3)	-0.0009(3)	-0.00141(19)
La3	La	0.0061(2)	0.0081(2)	0.0072(2)	0.0021(4)	-0.0001(4)	0.00137(19)
La4	La	0.0067(2)	0.0178(3)	0.0130(3)	0.0024(3)	0.0000(3)	-0.0055(2)

d20L

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.80900(10) Å [ Help ]

b: 13.0090(2) Å [ Help ]

c: 5.54330(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6309(5) ° [ Help ]

Volume: 556.752(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 4051 [ Help ]

θ(min) for cell determination: 2.64 ° [ Help ]

θ(max) for cell determination: 30.05 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 17.78 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 2627 [ Help ]

Nb. of observed reflections: 2502 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0278 [ Help ]

wR(obs): 0.0352 [ Help ]

R(all): 0.0290 [ Help ]

wR(all): 0.0361 [ Help ]

S(all): 1.21 [ Help ]

S(obs): 1.21 [ Help ]

Nb. of reflections: 2627 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0073 [ Help ]

Δ/σ(mean): 0.0007 [ Help ]

Δρ(max): 1.55 e_Å^-3 [ Help ]

Δρ(min): -1.07 e_Å^-3 [ Help ]

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

Extinction coefficient: 740(30) [ Help ]

Absolute structure remarks: 974 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22767(11)	0.40069(4)	0.73718(8)	Uani	0.00610(13)	2	1	d	?	?	?
La2	La	0.14732(12)	0.08417(4)	0.32339(8)	Uani	0.00679(14)	2	1	d	?	?	?
La3	La	0.72292(12)	0.38638(3)	0.73298(8)	Uani	0.00572(13)	2	1	d	?	?	?
La4	La	0.64959(13)	0.10884(4)	0.28584(8)	Uani	0.01017(15)	2	1	d	?	?	?
Ti1	Ti	0.4717(4)	0.38009(10)	0.2411(3)	Uiso	0.0047(3)	2	1	d	?	?	?
Ti2	Ti	0.4168(5)	0.17385(10)	0.7768(3)	Uiso	0.0049(3)	2	1	d	?	?	?
Ti3	Ti	0.9677(4)	0.38148(10)	0.2421(3)	Uiso	0.0046(3)	2	1	d	?	?	?
Ti4	Ti	0.9213(5)	0.17695(10)	0.7732(3)	Uiso	0.0053(3)	2	1	d	?	?	?
O1	O	0.5219(9)	0.4820(5)	0.503(4)	Uiso	0.0092(15)	2	1	d	?	?	?
O2	O	0.4861(7)	0.2717(5)	0.4369(13)	Uiso	0.0119(15)	2	1	d	?	?	?
O3	O	0.4045(11)	0.0613(4)	0.5596(11)	Uiso	0.0054(12)	2	1	d	?	?	?
O4	O	0.2244(10)	0.3943(4)	0.2763(12)	Uiso	0.0102(12)	2	1	d	?	?	?
O5	O	0.1745(9)	0.1956(4)	0.7001(11)	Uiso	0.0066(11)	2	1	d	?	?	?
O6	O	0.4412(11)	0.3138(4)	0.9286(11)	Uiso	0.0074(13)	2	1	d	?	?	?
O7	O	0.3865(13)	0.1008(5)	0.0457(12)	Uiso	0.0122(14)	2	1	d	?	?	?
O8	O	0.9695(8)	0.4835(5)	0.5019(11)	Uiso	0.0063(14)	2	1	d	?	?	?
O9	O	0.9010(7)	0.2729(5)	0.4421(13)	Uiso	0.0105(14)	2	1	d	?	?	?
O10	O	0.8829(12)	0.0680(5)	0.5511(11)	Uiso	0.0079(12)	2	1	d	?	?	?
O11	O	0.7266(9)	0.4065(4)	0.1741(10)	Uiso	0.0069(11)	2	1	d	?	?	?
O12	O	0.6730(9)	0.1916(4)	0.8016(10)	Uiso	0.0071(11)	2	1	d	?	?	?
O13	O	0.9711(10)	0.3128(4)	0.9330(11)	Uiso	0.0048(13)	2	1	d	?	?	?
O14	O	0.9142(11)	0.0912(5)	0.0336(11)	Uiso	0.0094(15)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.0044(2)	0.0067(2)	0.0070(2)	0.0002(3)	-0.0001(4)	0.00077(19)
La2	La	0.0056(2)	0.0087(2)	0.0062(3)	0.0015(3)	-0.0004(3)	-0.00128(18)
La3	La	0.0052(2)	0.0066(2)	0.0060(2)	0.0028(3)	0.0001(4)	0.00096(18)
La4	La	0.0056(2)	0.0145(2)	0.0109(3)	0.0035(3)	-0.0011(3)	-0.00459(20)

d20L-long

Chemical data

Structural Formula Sum: La2 O7 Ti2 [ Help ]

Formula weight: 485.6 Da [ Help ]

Crystallographic data and experimental details

Crystal system: monoclinic [ Help ]

Space group name (H-M): P 1 1 21 [ Help ]

Space group name (Hall): P 2zc [ Help ]

Space group nb.: 4 [ Help ]

Symmetry operations of the space group: (Show/hide table) [ Help ]

Operation code	Operation in algebraic form
1	x,y,z
2	-x,-y,z+1/2

a: 7.80810(10) Å [ Help ]

b: 12.9993(2) Å [ Help ]

c: 5.54790(10) Å [ Help ]

α: 90 ° [ Help ]

β: 90 ° [ Help ]

γ: 98.6365(5) ° [ Help ]

Volume: 556.726(15) Å³ [ Help ]

Z: 4 [ Help ]

Cell determination reflection Nb.: 8486 [ Help ]

θ(min) for cell determination: 1.58 ° [ Help ]

θ(max) for cell determination: 30.05 ° [ Help ]

Cell measurement temperature: 293 K [ Help ]

μ: 17.781 mm^-1 [ Help ]

Absorption correction type: multi-scan [ Help ]

Absorption correction remarks: (SADABS; Sheldrick, 1996) [ Help ]

Minimum transmission factor: 0.1605 [ Help ]

Maximum transmission factor: 0.2620 [ Help ]

Refinement details

Total nb. of reflections: 3153 [ Help ]

Nb. of observed reflections: 3081 [ Help ]

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

Refinement based on: F [ Help ]

R(obs): 0.0185 [ Help ]

wR(obs): 0.0266 [ Help ]

R(all): 0.0199 [ Help ]

wR(all): 0.0274 [ Help ]

S(all): 1.44 [ Help ]

S(obs): 1.42 [ Help ]

Nb. of reflections: 3153 [ Help ]

Nb. of parameters: 109 [ Help ]

Number of constraints: 2 [ Help ]

Weighting scheme: sigma [ Help ]

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

Δ/σ(max): 0.0082 [ Help ]

Δ/σ(mean): 0.0008 [ Help ]

Δρ(max): 1.28 e_Å^-3 [ Help ]

Δρ(min): -1.54 e_Å^-3 [ Help ]

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

Extinction coefficient: 710(20) [ Help ]

Absolute structure remarks: 1377 of Friedel pairs used in the refinement [ Help ]

Structural Information

Average Structure: (Show/hide table) [ 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	0.22721(8)	0.40054(3)	0.73729(5)	Uani	0.00542(8)	2	1	d	?	?	?
La2	La	0.14794(9)	0.08424(3)	0.32351(5)	Uani	0.00604(9)	2	1	d	?	?	?
La3	La	0.72251(8)	0.38646(2)	0.73296(5)	Uani	0.00518(8)	2	1	d	?	?	?
La4	La	0.65006(9)	0.10880(3)	0.28573(6)	Uani	0.00968(10)	2	1	d	?	?	?
Ti1	Ti	0.4728(3)	0.38013(7)	0.2407(2)	Uiso	0.00418(16)	2	1	d	?	?	?
Ti2	Ti	0.4177(3)	0.17376(8)	0.77670(17)	Uiso	0.00428(17)	2	1	d	?	?	?
Ti3	Ti	0.9686(3)	0.38143(7)	0.2418(2)	Uiso	0.00406(16)	2	1	d	?	?	?
Ti4	Ti	0.9223(3)	0.17687(8)	0.77317(18)	Uiso	0.00456(17)	2	1	d	?	?	?
O1	O	0.5217(6)	0.4819(4)	0.502(3)	Uiso	0.0072(9)	2	1	d	?	?	?
O2	O	0.4859(5)	0.2711(4)	0.4373(9)	Uiso	0.0099(10)	2	1	d	?	?	?
O3	O	0.4012(8)	0.0608(3)	0.5600(7)	Uiso	0.0052(8)	2	1	d	?	?	?
O4	O	0.2253(6)	0.3941(3)	0.2763(8)	Uiso	0.0083(8)	2	1	d	?	?	?
O5	O	0.1754(6)	0.1956(3)	0.7003(7)	Uiso	0.0072(7)	2	1	d	?	?	?
O6	O	0.4382(7)	0.3144(3)	0.9310(7)	Uiso	0.0043(8)	2	1	d	?	?	?
O7	O	0.3870(9)	0.1005(4)	0.0445(8)	Uiso	0.0119(10)	2	1	d	?	?	?
O8	O	0.9698(6)	0.4839(4)	0.5023(8)	Uiso	0.0074(9)	2	1	d	?	?	?
O9	O	0.9014(5)	0.2737(4)	0.4448(9)	Uiso	0.0106(10)	2	1	d	?	?	?
O10	O	0.8803(8)	0.0687(3)	0.5517(7)	Uiso	0.0048(7)	2	1	d	?	?	?
O11	O	0.7273(6)	0.4066(3)	0.1733(7)	Uiso	0.0076(8)	2	1	d	?	?	?
O12	O	0.6731(7)	0.1911(3)	0.7992(7)	Uiso	0.0075(7)	2	1	d	?	?	?
O13	O	0.9663(8)	0.3131(3)	0.9335(8)	Uiso	0.0075(9)	2	1	d	?	?	?
O14	O	0.9146(7)	0.0921(3)	0.0324(7)	Uiso	0.0055(9)	2	1	d	?	?	?

ADP components: (Show/hide table) [ Help ]

Atom site label	Atom site symbol	U11	U22	U33	U12	U13	U23
La1	La	0.00425(13)	0.00590(14)	0.00609(14)	0.0006(2)	0.0000(2)	0.00081(12)
La2	La	0.00498(13)	0.00835(15)	0.00519(16)	0.00227(18)	-0.00017(15)	-0.00109(11)
La3	La	0.00481(14)	0.00617(14)	0.00509(14)	0.0025(2)	0.0003(2)	0.00088(11)
La4	La	0.00526(14)	0.01392(17)	0.01034(19)	0.0030(2)	-0.00040(17)	-0.00447(12)

Structural evolution of La2Ti2O7 at elevated temperatures

Ishizawa, Nobuo; Ninomiya, Keisuke; Wang, Jun

Acta Crystallographica Section B 75 257-272 (2019)

https://doi.org/10.1107/S2052520619002105

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i780H

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i800H

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i820H

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i840H

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i900H

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d850H

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d830H

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d810H

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d790H

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i720IC

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i730IC

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i740IC

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i760IC

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d775IC

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d765IC

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Structural evolution of La₂Ti₂O₇ at elevated temperatures