Open with JSmol

Vacancies and localization in the incommensurate intergrowth compound (La0.95Se)1.2VSe2

Authors:

Ren, Y.; Baas, J.; Meetsma, A.; de Boer, J.L.; Wiegers, G.A.

Journal:

Acta Crystallographica, Section B 52 398-405 (1996)

DOI:

https://doi.org/10.1107/S0108768195010536

B-IncStrDB ID: 1492EA3ibx Entry date: 2010-11-08 Last revision: 2021-12-30

Download CIF
Open in JSmol

comp1012987355

Chemical data

Structural Formula Sum: La1.1495 Se3.21 V1 [ Help ]

Crystallographic data and experimental details

a: 3.576(3) Å [ Help ]

b: 6.100(2) Å [ Help ]

c: 11.690(2) Å [ Help ]

α: 95.12(2) ° [ Help ]

β: 85.96(2) ° [ Help ]

γ: 89.91(2) ° [ Help ]

Crystal system: triclinic [ Help ]

Superspace group name: C -1 (α,β,γ) [ Help ]

Symmetry operations of the superspace group: [ Help ]

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

Number of subsystems: 2 [ Help ]

Modulation dimension: 1 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.6050(7) 0.0020(7) -0.007(1)

Subsystem code: 1 [ Help ]

Subsystem description: VSe2 [ Help ]

W matrix:

1.0 0.0 0.0 0.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
0.0 0.0 0.0 1.0

Subsystem code: 2 [ Help ]

Subsystem description: LaSe [ Help ]

W matrix:

0.0 0.0 0.0 1.0
0.0 1.0 0.0 0.0
0.0 0.0 1.0 0.0
1.0 0.0 0.0 0.0

Refinement details

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Subsystem Occupancy x y z ADP type
V1 V 1 1 0.25 0.25 0.5 Uani
Se1 Se 1 1 0.2809(2) 0.56279(8) 0.37186(5) Uani
La2 La 2 0.951(3) -0.02388(8) 0.27649(7) 0.16373(4) Uani
Se2 Se 2 1 -0.0147(1) 0.7666(1) 0.10087(6) Uani

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23
V1 0.0345(11) 0.0180(9) 0.0088(6) 0.0032(8) -0.0008(7) 0.0010(6)
Se1 0.0149(3) 0.0073(2) 0.0145(3) -0.0008(2) -0.0008(3) 0.0009(2)
La2 0.0135(2) 0.0091(2) 0.0109(2) -0.0005(2) -0.0006(2) 0.0005(2)
Se2 0.0134(3) 0.0102(3) 0.0110(3) -0.0003(3) -0.0006(2) -0.0005(2)

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

Wave vector code q_x q_y q_z
1 0.6050 0.0020 -0.007
2 1.2100 0.0040 -0.014

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

Modulation code Atom site label Displacement axis Wave vector code
V1x1 V1 x 1
V1x2 V1 x 2
V1y1 V1 y 1
V1y2 V1 y 2
V1z1 V1 z 1
V1z2 V1 z 2
Se1x1 Se1 x 1
Se1x2 Se1 x 2
Se1y1 Se1 y 1
Se1y2 Se1 y 2
Se1z1 Se1 z 1
Se1z2 Se1 z 2
La2x1 La2 x 1
La2x2 La2 x 2
La2y1 La2 y 1
La2y2 La2 y 2
La2z1 La2 z 1
La2z2 La2 z 2
Se2x1 Se2 x 1
Se2x2 Se2 x 2
Se2y1 Se2 y 1
Se2y2 Se2 y 2
Se2z1 Se2 z 1
Se2z2 Se2 z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Sine coefficient Cosine coefficient
V1x1 0 0.008(3)
V1x2 -0.017(2) 0
V1y1 0 -0.0020(7)
V1y2 0.0023(8) 0
V1z1 0 -0.0002(4)
V1z2 -0.0024(3) 0
Se1x1 -0.009(1) 0.001(1)
Se1x2 0.0148(8) 0.0034(8)
Se1y1 -0.0021(2) 0.0020(2)
Se1y2 0.0026(3) -0.0007(3)
Se1z1 -0.0008(2) 0.0002(2)
Se1z2 -0.0066(2) 0.0054(2)
La2x1 0.0005(5) 0.0008(5)
La2x2 0.0052(3) -0.0083(3)
La2y1 -0.0146(2) 0.0059(2)
La2y2 -0.0002(3) 0.0018(3)
La2z1 0.0003(2) 0.0009(2)
La2z2 -0.0043(2) -0.0017(2)
Se2x1 0.0007(8) 0.0012(8)
Se2x2 -0.0005(5) 0.0022(5)
Se2y1 -0.0072(3) 0.0021(3)
Se2y2 0.0003(5) 0.0007(5)
Se2z1 0.0008(3) -0.0011(3)
Se2z2 -0.0022(3) -0.0010(3)