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Structure of the incommensurate composite crystal (PbS)1.12VS2

Authors:

Onoda, Mitsuko; Kato, Katsuo; Gotoh, Yoshito; Oosawa, Yoshinao

Journal:

Acta Crystallographica, Section B 46 487-492 (1990)

DOI:

https://doi.org/10.1107/S0108768190003950

B-IncStrDB ID: 1772EpsimA Entry date: 2010-11-08 Last revision: 2021-12-30

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comp1013505039

Chemical data

Structural Formula Sum: Pb1.12 S3.12 V [ Help ]

Crystallographic data and experimental details

Number of subsystems: 2 [ Help ]

Modulation dimension: 1 [ Help ]

a: 5.7279(3) Å [ Help ]

b: 5.7886(7) Å [ Help ]

c: 23.939(2) Å [ Help ]

α: 90 ° [ Help ]

β: 98.947 ° [ Help ]

γ: 90 ° [ Help ]

Volume: 784.14 Å3 [ Help ]

Z: 4 [ Help ]

Crystal system: monoclinic [ Help ]

Superspace group name: X2(0β0)0 [ 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
5 x1,x2+1/2,x3+1/2,x4
6 -x1,x2+1/2,-x3+1/2,x4
7 x1+1/2,x2,x3+1/2,x4+1/2
8 -x1+1/2,x2,-x3+1/2,x4+1/2

Measured independent wave vectors: [ Help ]

Wave vector id q_x q_y q_z
1 0 1.778 0

Subsystem code: 1 [ Help ]

Subsystem description: 1st subsystem: PbS [ 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: 2nd subsystem: VS2 [ Help ]

W matrix:

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

Refinement details

Structural Information

Average Structure: [ Help ]

Atom site label Atom symbol Subsystem x y z Uiso/equiv ADP type
Pb Pb 1 0.7946(2) 0.0 0.06890(5) 0.0331(5) Uani
S(1) S 1 0.2822(12) -0.0100(4) 0.0482(3) 0.022(3) Uani
V V 2 0.0 0.0 0.25 0.015(1) Uani
S(2) S 2 0.6284(5) 0.002(3) 0.18943(12) 0.006(1) Uani

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 1.778 0
2 0 3.556 0

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

Modulation code Atom site label Displacement axis Wave vector code
Pbx1 Pb x 1
Pbx2 Pb x 2
Pby1 Pb y 1
Pby2 Pb y 2
Pbz1 Pb z 1
Pbz2 Pb z 2
S1x1 S(1) x 1
S1x2 S(1) x 2
S1y1 S(1) y 1
S1y2 S(1) y 2
S1z1 S(1) z 1
S1z2 S(1) z 2
Vx1 V x 1
Vy2 V y 2
Vz1 V z 1
S2x1 S(2) x 1
S2x2 S(2) x 2
S2y1 S(2) y 1
S2y2 S(2) y 2
S2z1 S(2) z 1
S2z2 S(2) z 2

Displacive (translational) Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
Pbx1 0.0062(7) 0.0067(7)
Pbx2 -0.0065(9) 0.0082(8)
Pby1 -0.0097(12) -0.0032(12)
Pby2 0.0045(16) -0.0011(11)
Pbz1 -0.0015(2) 0.0009(2)
Pbz2 -0.0011(2) 0.0034(2)
S1x1 -0.007(3) -0.021(3)
S1x2 0.001(2) -0.012(3)
S1y1 -0.019(3) -0.016(3)
S1y2 0.011(3) 0.022(2)
S1z1 0.0033(6) 0.0037(8)
S1z2 -0.0027(6) -0.0017(6)
Vx1 -0.005(2) -0.007(3)
Vy2 -0.044(4) -0.025(4)
Vz1 0.0008(3) 0.0002(8)
S2x1 -0.0024(14) -0.005(3)
S2x2 0.001(3) -0.002(3)
S2y1 0.050(2) 0.005(6)
S2y2 -0.001(7) -0.003(5)
S2z1 -0.0000(3) -0.0025(6)
S2z2 0.0003(7) 0.0011(8)

Definition of the ADP Fourier series: [ Help ]

Modulation code Atom site label Tensor element Wave vector code
PbU1 Pb Uiso 1
PbU2 Pb Uiso 2
S1U1 S(1) Uiso 1
S1U2 S(1) Uiso 2
VU2 V Uiso 2
S2U1 S(2) Uiso 1
S2U2 S(2) Uiso 2

ADP Fourier coefficients: [ Help ]

Modulation code Cosine coefficient Sine coefficient
PbU1 0.001(2) -0.005(2)
PbU2 0.003(2) 0.013(2)
S1U1 0.006(4) -0.015(5)
S1U2 -0.010(4) 0.023(4)
VU2 0.006(3) -0.003(5)
S2U1 0.003(3) -0.001(4)
S2U2 -0.001(3) -0.001(5)