B-IncStrDB ID: 1772EpsimA Entry date: 2010-11-08 Last revision: 2021-12-30
Structural Formula Sum: Pb1.12 S3.12 V [ Help ]
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: (Show/hide table) [ 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: (Show/hide table) [ 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 |
Average Structure: (Show/hide table) [ 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,...): (Show/hide table) [ 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: (Show/hide table) [ 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: (Show/hide table) [ 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: (Show/hide table) [ 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: (Show/hide table) [ 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) |