The incommensurate misfit layer structure of (PbS)1.14NbS2, 'PbNbS3' and (LaS)1.14NbS2, 'LaNbS3': an x-ray diffraction study
Authors:Wiegers, G.A.; Meetsma, A.; Haange, R.J.; van Smaalen, S.; de Boer, J.L.; Meerschaut, A.; Rabu, P.; Rouxel, J.
Journal:Acta Crystallographica Section B 46 324-332 (1990)
B-IncStrDB ID: 1842Exx1nN Entry date: 2021-12-20 Last revision: 2021-12-20
comp1013531617
Chemical data
Structural Formula Sum: Pb1.14 S3.14 Nb1 [ Help ]
Crystallographic data and experimental details
a: 3.313(1) Å [ Help ]
b: 5.801(1) Å [ Help ]
c: 23.807(1) Å [ Help ]
γ: 90 ° [ Help ]
β: 90 ° [ Help ]
α: 90 ° [ Help ]
Volume: 457.7(1) Å3 [ Help ]
Z: 4 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.5679 | 0 | 0 |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: subsystem 1: NbS2 [ 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: subsystem 2: PbS [ Help ]
W matrix:
| 0.0 | 0.0 | 0.0 | 1.0 |
| 0.0 | 1.0 | 0.0 | 0.0 |
| 0.0 | 0.0 | 2.0 | 0.0 |
| 1.0 | 0.0 | 0.0 | 0.0 |
Crystal system: orthorhombic [ Help ]
Superspace group name: Xm2m(α00)00s [ 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+1/2 |
| 3 | -x1,x2,x3,-x4 |
| 4 | x1,x2,-x3,x4+1/2 |
| 5 | x1+1/2,x2+1/2,x3,x4+1/2 |
| 6 | -x1+1/2,x2+1/2,-x3,-x4 |
| 7 | -x1+1/2,x2+1/2,x3,-x4+1/2 |
| 8 | x1+1/2,x2+1/2,-x3,x4 |
Refinement details
Intense reflections threshold: I>2.5σ(I) [ Help ]
Refinement based on: F [ Help ]
Weighting scheme: unit [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Subsystem | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|
| Nb(1) | Nb | 1 | 1 | 0.0 | -0.0738 | 0.0 | 0.0500(5) | Uiso |
| S(3) | S | 1 | 1 | 0.0 | 0.260(1) | 0.0642(4) | 0.002(1) | Uiso |
| Nb(2) | Nb | 1 | 0.691(2) | 0.0 | 0.423(3) | 0.5 | 0.017(1) | Uiso |
| Nb(3) | Nb | 1 | 0.309(2) | 0.0 | 0.085(2) | 0.5 | 0.010(3) | Uiso |
| S(4) | S | 1 | 1 | 0.0 | 0.758(1) | 0.5673(6) | 0.002(1) | Uiso |
| Pb(1) | Pb | 2 | 1 | 0.25 | 0.0 | 0.6395(1) | 0.0302(3) | Uani |
| S(1) | S | 2 | 1 | 0.25 | -0.479 | 0.5957(7) | 0.026(3) | Uani |
ADP components: (Show/hide table) [ Help ]
| Atom site label | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|
| Pb(1) | 0.0475(7) | 0.0226(6) | 0.026(5) | 0.0 | 0.0082(0) | 0.000(4) |
| S(1) | 0.039(4) | 0.011(9) | 0.027(3) | 0.0 | 0.0058(0) | -0.005(6) |