Structure and stability of the modulated phase Sb-II
Authors:Schwarz, U.; Akselrud, L.; Rosner, H.; Ormeci, Alim; Grin, Yu.; Hanfland, M.
Journal:Physical Review 67 214101 (2003)
DOI:https://doi.org/10.1103/PhysRevB.67.214101
B-IncStrDB ID: AwcQuVKNLnm Entry date: 2022-01-01 Last revision: 2022-01-02
Sb-II
Chemical data
Structural Formula Sum: Sb [ Help ]
Crystallographic data and experimental details
a: 8.0553(4) Å [ Help ]
b: 8.0553(4) Å [ Help ]
c: 3.8991(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 253.00(2) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0 | 0 | 1.3114(2) |
Number of subsystems: 2 [ Help ]
Subsystem code: 1 [ Help ]
Subsystem description: Host subsystem [ 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: Guest subsystem [ Help ]
W matrix:
| 1.0 | 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 | 1.0 | 0.0 |
Crystal system: tetragonal [ Help ]
Superspace group name: X422(00γ)000 [ 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 | -x2,x1,x3,x4 |
| 4 | x2,-x1,x3,x4 |
| 5 | -x1,x2,-x3,-x4 |
| 6 | x1,-x2,-x3,-x4 |
| 7 | x2,x1,-x3,-x4 |
| 8 | -x2,-x1,-x3,-x4 |
| 9 | x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
| 10 | -x1+1/2,-x2+1/2,x3+1/2,x4+1/2 |
| 11 | -x2+1/2,x1+1/2,x3+1/2,x4+1/2 |
| 12 | x2+1/2,-x1+1/2,x3+1/2,x4+1/2 |
| 13 | -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 |
| 14 | x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
| 15 | x2+1/2,x1+1/2,-x3+1/2,-x4+1/2 |
| 16 | -x2+1/2,-x1+1/2,-x3+1/2,-x4+1/2 |
Refinement details
R(all): 0.088 [ Help ]
Refinement remarks: WARNING: The published thermal displacement parameters, Biso, have been converted to Uiso. The superspace symbol has been standardized with the program Jana2020. [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Subsystem | x | y | z | Uiso/equiv | Symmetry multiplicity | Occupancy | ADP type |
|---|---|---|---|---|---|---|---|---|---|
| Sbh | Sb | 1 | 0.15776(3) | 0.65776(3) | 0.25 | 0.0234(4) | 8 | 1 | Uiso |
| Sbg | Sb | 2 | 0 | 0 | 0 | 0.0348(8) | 2 | 1 | Uiso |
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 | 0 | 1.3114 |
| 2 | 0 | 0 | 2.6228 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Sbhx1 | Sbh | x | 1 |
| Sbhy1 | Sbh | y | 1 |
| Sbhz2 | Sbh | z | 2 |
| Sbgz2 | Sbg | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Sbhx1 | 0.0080(1) | -0.0063(1) |
| Sbhy1 | -0.0080(1) | -0.0063(1) |
| Sbhz2 | -0.0040(2) | 0 |
| Sbgz2 | 0 | 0.0018(5) |