Structural study of the incommensurately and lock-in phases of Rb2ZnCl4
Authors:Hedoux, A.; Grebille, D.; Jaud, J.; Godefroy, G.
Journal:Acta Cryst. B 45 370-378 (1989)
DOI:https://doi.org/10.1107/S0108768189004787
B-IncStrDB ID: 852Er8ny5 Entry date: 2010-11-08 Last revision: 2021-12-30
RbZnCl
Chemical data
Structural Formula Sum: Cl4 Rb2 Zn1 [ Help ]
Formula weight: 378.1 Da [ Help ]
Crystallographic data and experimental details
a: 7.253(5) Å [ Help ]
b: 12.646(9) Å [ Help ]
c: 9.221(7) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 845.8(11) Å3 [ Help ]
μ: 15.499 mm-1 [ Help ]
Z: 4 [ Help ]
Cell measurement temperature: 210 K [ Help ]
Crystal system: orthorhombic [ Help ]
Superspace group name (WJJ): P:P m c n:s s -1 [ Help ]
Superspace group name: Pmcn(00γ)ss0 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | 1/2-x1,x2,x3,1/2+x4 |
| 3 | x1,1/2-x2,1/2+x3,1/2+x4 |
| 4 | 1/2-x1,1/2-x2,1/2+x3,x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | 1/2+x1,-x2,-x3,1/2-x4 |
| 7 | -x1,1/2+x2,1/2-x3,1/2-x4 |
| 8 | 1/2+x1,1/2+x2,1/2-x3,-x4 |
Space group name (H-M): P m c n [ 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 | 0.306 |
Refinement details
Modulation functions description: Displacive modulation:Fourier series. 1st-order harmonics. [ Help ]
Structure factors calc. details: Gaussian integration [ Help ]
Nb. of observed reflections: 1660 [ Help ]
wR(obs): 0.060 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | Symmetry multiplicity | Occupancy | x | y | z | Uiso/equiv | ADP type |
|---|---|---|---|---|---|---|---|---|
| Rb1 | Rb | 4 | 1 | 0.25 | 0.4064(1) | 0.6302(1) | 0.0441(5) | Uani |
| Rb2 | Rb | 4 | 1 | 0.25 | 0.8193(1) | 0.4865(1) | 0.0245(5) | Uani |
| Zn | Zn | 4 | 1 | 0.25 | 0.4219(1) | 0.2238(1) | 0.0134(5) | Uani |
| Cl1 | Cl | 4 | 1 | 0.25 | 0.4190(3) | -0.0178(3) | 0.0389(13) | Uani |
| Cl2 | Cl | 4 | 1 | 0.25 | 0.5848(2) | 0.3210(3) | 0.0336(14) | Uani |
| Cl3 | Cl | 8 | 1 | 0.0019(3) | 0.3400(3) | 0.3132(3) | 0.0363(18) | 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 | 0 | 0.306 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Rb1x1 | Rb1 | x | 1 |
| Rb2x1 | Rb2 | x | 1 |
| Znx1 | Zn | x | 1 |
| Cl1x1 | Cl1 | x | 1 |
| Cl2x1 | Cl2 | x | 1 |
| Cl3x1 | Cl3 | x | 1 |
| Cl3y1 | Cl3 | y | 1 |
| Cl3z1 | Cl3 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Rb1x1 | -0.0112(4) | 0.0082 |
| Rb2x1 | -0.0019(4) | 0.0159(3) |
| Znx1 | 0.0031(3) | 0.0098(3) |
| Cl1x1 | 0.0073(13) | 0.0413(10) |
| Cl2x1 | 0.0549(9) | 0.0068(13) |
| Cl3x1 | -0.0197(6) | 0.0048(6) |
| Cl3y1 | 0.0279(4) | -0.0001(6) |
| Cl3z1 | 0.0136(6) | -0.0101(6) |