Modulated crystal structure of Pr2SbO2
Authors:Magdysyuk, Oxana V.; Nuss, Jurgen; Jansen, Martin
Journal:Acta Crystallographica, Section B 69 547-555 (2013)
DOI:https://doi.org/10.1107/S2052519213029436
B-IncStrDB ID: 8352EqCIs1 Entry date: 2021-10-26 Last revision: 2022-02-12
RT_powder
Chemical data
Formula moiety: Pr2 Sb1 O2 [ Help ]
Structural Formula: Pr2 Sb1 O2 [ Help ]
Formula (IUPAC): Pr2 Sb1 O2 [ Help ]
Structural Formula Sum: O2 Pr2 Sb1 [ Help ]
Formula weight: 435.6 Da [ Help ]
Crystallographic data and experimental details
Crystal system: orthorhombic [ Help ]
Superspace group name: Immm(0β0)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 | -x1,x2,-x3,x4 |
| 4 | x1,-x2,-x3,-x4 |
| 5 | -x1,-x2,-x3,-x4 |
| 6 | x1,x2,-x3,x4 |
| 7 | x1,-x2,x3,-x4 |
| 8 | -x1,x2,x3,x4 |
| 9 | x1+1/2,x2+1/2,x3+1/2,x4 |
| 10 | -x1+1/2,-x2+1/2,x3+1/2,-x4 |
| 11 | -x1+1/2,x2+1/2,-x3+1/2,x4 |
| 12 | x1+1/2,-x2+1/2,-x3+1/2,-x4 |
| 13 | -x1+1/2,-x2+1/2,-x3+1/2,-x4 |
| 14 | x1+1/2,x2+1/2,-x3+1/2,x4 |
| 15 | x1+1/2,-x2+1/2,x3+1/2,-x4 |
| 16 | -x1+1/2,x2+1/2,x3+1/2,x4 |
a: 13.6350(1) Å [ Help ]
b: 3.9955(1) Å [ Help ]
c: 4.0133(1) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90 ° [ Help ]
Volume: 218.64(1) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.000000 | 0.750000 | 0.000000 |
Z: 1 [ Help ]
Cell measurement temperature: 293(2) K [ Help ]
μ: 27.96 mm-1 [ Help ]
Refinement details
R(obs): 0.0526 [ Help ]
wR(obs): 0.0661 [ Help ]
R(all): 0.0572 [ Help ]
wR(all): 0.0672 [ Help ]
S(all): 2.43 [ Help ]
Nb. of parameters: 41 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 2 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0112 [ Help ]
Δ/σ(mean): 0.0006 [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Pr1 | Pr | 0.1628(4) | 0.5 | 0 | Uani | 0.0082(13) | 4 | 1 | d | . | . | . |
| Sb1 | Sb | 0.5 | 0.5 | 0 | Uani | 0.061(6) | 2 | 1 | d | . | . | . |
| O1 | O | 0.254(4) | 0 | 0 | Uiso | 0.010(11) | 4 | 1 | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| Pr1 | Pr | 0.012(3) | 0.007(2) | 0.0051(18) | 0 | 0 | 0 |
| Sb1 | Sb | 0.015(7) | 0.094(12) | 0.072(10) | 0 | 0 | 0 |
Fourier Wave Vectors (explicit: q_x,q_y,q_z or coefficients: q_1,q_2,...): (Show/hide table) [ Help ]
| Wave vector code | q_1 |
|---|---|
| 1 | 1 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Pr1x1 | Pr1 | x | 1 |
| Pr1y1 | Pr1 | y | 1 |
| Pr1z1 | Pr1 | z | 1 |
| Sb1x1 | Sb1 | x | 1 |
| Sb1y1 | Sb1 | y | 1 |
| Sb1z1 | Sb1 | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Pr1x1 | 0.0076(7) | 0 |
| Pr1y1 | 0 | 0.012(3) |
| Pr1z1 | 0 | 0 |
| Sb1x1 | 0 | 0 |
| Sb1y1 | 0 | -0.0209 |
| Sb1z1 | 0 | 0 |
| O1x1 | -0.015(7) | 0 |
| O1y1 | 0 | 0.014(17) |
| O1z1 | 0 | 0 |
Displacive sawtooth coefficients: (Show/hide table) [ Help ]
| Atom site label | Ax | Ay | Az | Center (x0) | Width |
|---|---|---|---|---|---|
| Sb1 | 0.008 | -0.135 | 0.0039 | 0 | 0.9999 |