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(3+2)-dimensional superspace approach to the structure of the incommensurate intergrowth compound: (SbS)1.15TiS2

Authors:

Ren, Y.; Meetsma, A.; Petricek, V.; van Smaalen, S.; Wiegers, G.A.

Journal:

Acta Crystallographica, Section B 51 275-287 (1995)

DOI:

https://doi.org/10.1107/S0108768194014035

B-IncStrDB ID: 1562EM00WH Entry date: 2010-11-08 Last revision: 2022-01-02

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comp1012989034

Chemical data

Structural Formula Sum: Sb1.15 S3.15 Ti1 [ Help ]

Crystallographic data and experimental details

a: 3.403(1) Å [ Help ]

b: 5.911(1) Å [ Help ]

c: 11.3851(1) Å [ Help ]

α: 84.39(1) ° [ Help ]

β: 82.817(8) ° [ Help ]

γ: 90.01(1) ° [ Help ]

Crystal system: triclinic [ Help ]

Superspace group name: C -1 (α1,β1,γ1;α2,β2,γ2) [ Help ]

Symmetry operations of the superspace group: [ Help ]

Operation code Operation in algebraic form
1 x1,x2,x3,x4,x5
2 -x1,-x2,-x3,-x4,-x5
3 x1+1/2,x2+1/2,x3,x4+1/2,x5
4 -x1+1/2,-x2+1/2,-x3,-x4+1/2,-x5

Number of subsystems: 2 [ Help ]

Modulation dimension: 2 [ Help ]

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0.576(1) -0.105(2) 0.102(2)
2 0.471(1) 0.732(2) 0.085(2)

Subsystem code: 1 [ Help ]

Subsystem description: TiS2 [ Help ]

W matrix:

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

Subsystem code: 2 [ Help ]

Subsystem description: SbS [ Help ]

W matrix:

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

Refinement details

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Subsystem Occupancy x y z ADP type
Ti(1) Ti 1 1 0 0 0 Uani
S(1) S 1 1 0.4463(2) -0.1905(1) 0.12715(6) Uani
Sb(2) Sb 2 0.5 0.2339(4) -0.0236(4) 0.6223(2) Uani
S(2) S 2 0.5 0.2612(15) -0.0175(10) 0.598(5) Uani

ADP components: [ Help ]

Atom site label U11 U22 U33 U12 U13 U23
Ti(1) 0.011(3) 0.0071(3) 0.0183(4) -0.0003(2) -0.002(3) -0.0018(2)
S(1) 0.0098(3) 0.0054(2) 0.0148(3) -0.0004(2) -0.0018(3) -0.0017(2)
Sb(2) 0.0341(9) 0.0171(7) 0.0174(4) 0.0041(6) -0.0020(5) -0.0009(5)
S(2) 0.0077(29) 0.0141(16) 0.0139(12) -0.0001(16) -0.0025(16) -0.0020(13)

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 0.576 -0.105 0.102
2 0.471 0.732 0.085
3 0.942 1.464 0.170
4 1.413 2.196 0.255
5 1.884 2.928 0.340

Definition of the occupation Fourier series: [ Help ]

Modulation code Atom site label Wave vector code
Sbo2 Sb(2) 2
Sbo4 Sb(2) 4
So2 S(2) 2
So4 S(2) 4

Occupation Fourier coefficients: [ Help ]

Modulation code Sine coefficient Cosine coefficient
Sbo2 0.575(4) 0.121(3)
Sbo4 0.097(3) 0.064(3)
So2 -0.587(4) -0.0247(6)
So4 -0.115(3) -0.0101(4)

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

Modulation code Atom site label Displacement axis Wave vector code
Sbx1 Sb(2) x 1
Sbx2 Sb(2) x 2
Sbx3 Sb(2) x 3
Sbx4 Sb(2) x 4
Sbx5 Sb(2) x 5
Sby1 Sb(2) y 1
Sby2 Sb(2) y 2
Sby3 Sb(2) y 3
Sby4 Sb(2) y 4
Sby5 Sb(2) y 5
Sbz1 Sb(2) z 1
Sbz2 Sb(2) z 2
Sbz3 Sb(2) z 3
Sbz4 Sb(2) z 4
Sbz5 Sb(2) z 5
Sx1 S(2) x 1
Sx2 S(2) x 2
Sx3 S(2) x 3
Sx4 S(2) x 4
Sx5 S(2) x 5
Sy1 S(2) y 1
Sy2 S(2) y 2
Sy3 S(2) y 3
Sy4 S(2) y 4
Sy5 S(2) y 5
Sz1 S(2) z 1
Sz2 S(2) z 2
Sz3 S(2) z 3
Sz4 S(2) z 4
Sz5 S(2) z 5

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Sine coefficient Cosine coefficient
Sbx1 -0.003(1) -0.004(1)
Sbx2 0 0.0030(5)
Sbx3 0 -0.013(2)
Sbx4 0.016(2) -0.0015(5)
Sbx5 0 0.020(3)
Sby1 0.0024(3) 0.0020(3)
Sby2 0 0.0071(5)
Sby3 0 0.012(2)
Sby4 -0.022(2) 0.0030(3)
Sby5 0 -0.026(2)
Sbz1 -0.0004(2) -0.0011(2)
Sbz2 0 -0.0022(2)
Sbz3 0 0.0050(7)
Sbz4 -0.000(1) -0.0002(3)
Sbz5 0 -0.003(2)
Sx1 0.007(5) 0.008(5)
Sx2 0 0.053(1)
Sx3 0 0.074(5)
Sx4 0.110(6) -0.005(2)
Sx5 0 -0.066(4)
Sy1 0.010(2) 0.002(2)
Sy2 0 0.0497(8)
Sy3 0 0.001(3)
Sy4 0.001(4) -0.004(1)
Sy5 0 -0.000(4)
Sz1 -0.000(1) 0.002(1)
Sz2 0 -0.0004(5)
Sz3 0 -0.002(2)
Sz4 0.006(2) -0.0019(9)
Sz5 0 -0.006(2)