Crystal Structure and Optical and Magnetic Properties of Pr2(MoO4)3
Authors:Logvinovich, Dmitry; Arakcheeva, Alla; Pattison, Philip; Eliseeva, Svetlana; Tomes, Petr; Marozau, Ivan; Chapuis, Gervais
Journal:Inorganic Chemistry 49 1587-1594 (2010)
DOI:https://doi.org/10.1021/ic9019876
B-IncStrDB ID: 10422E92cxH Entry date: 2015-02-19 Last revision: 2024-02-01
(I)
Chemical data
Common Name: Praseodymium molybdate [ Help ]
Formula moiety: Mo0.571 O2.286 Pr0.381 [ Help ]
Structural Formula: Mo0.571 O2.286 Pr0.381 [ Help ]
Formula (IUPAC): Mo0.571 O2.286 Pr0.381 [ Help ]
Structural Formula Sum: Mo0.571 O2.286 Pr0.381 [ Help ]
Formula weight: 145.07 Da [ Help ]
Compound Source: prepared by ceramic technique, cooling from 1023 to 298 K with 10 K/min [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: I2/b(αβ0)00 [ 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+1/2,x3,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,x2+1/2,-x3,x4 |
| 5 | x1+1/2,x2+1/2,x3+1/2,x4 |
| 6 | -x1+1/2,-x2,x3+1/2,-x4 |
| 7 | -x1+1/2,-x2+1/2,-x3+1/2,-x4 |
| 8 | x1+1/2,x2,-x3+1/2,x4 |
a: 5.30284(4) Å [ Help ]
b: 5.32699(3) Å [ Help ]
c: 11.7935(1) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 90.163(1) ° [ Help ]
Volume: 333.14(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 | 0.66667 | 0.88810(2) | 0.00000 |
Z: 7 [ Help ]
Cell measurement temperature: 298 K [ Help ]
Refinement details
R(obs): 0.0499 [ Help ]
wR(obs): 0.0684 [ Help ]
R(all): 0.0499 [ Help ]
wR(all): 0.0684 [ Help ]
Nb. of parameters: 72 [ Help ]
Number of restraints: 4 [ Help ]
Weighting scheme: sigma [ Help ]
Refinement of hydrogen atoms: noref [ Help ]
Δ/σ(max): 0.0111 [ Help ]
Δ/σ(mean): 0.0013 [ Help ]
Extinction method: none [ 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 | 0.5 | 0.25 | 0.88064(17) | Uiso | 0.0077(2) | 4 | 0.6667 | d | ? | ? | ? |
| Mo | Mo | 0.5 | 0.25 | 0.37252(17) | Uiso | 0.0115(3) | 4 | 1 | d | ? | ? | ? |
| O1 | O | 0.3528(7) | 0.0107(7) | 0.2954(4) | Uiso | 0.0215(12) | 8 | 1 | d | ? | ? | ? |
| O2 | O | 0.7689(8) | 0.3948(7) | 0.0363(4) | Uiso | 0.0226(13) | 8 | 1 | d | ? | ? | ? |
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 | 0.66667 | 0.88810 | 0.00000 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Pr1 | 0.5 | 0.6667 |
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 |
| Mox1 | Mo | x | 1 |
| Moy1 | Mo | y | 1 |
| Moz1 | Mo | z | 1 |
| O1x1 | O1 | x | 1 |
| O1y1 | O1 | y | 1 |
| O1z1 | O1 | z | 1 |
| O2x1 | O2 | x | 1 |
| O2y1 | O2 | y | 1 |
| O2z1 | O2 | z | 1 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Pr1x1 | 0 | -0.01250(14) |
| Pr1y1 | 0 | -0.00593(15) |
| Pr1z1 | 0.0087(3) | 0 |
| Mox1 | 0 | 0.00960(18) |
| Moy1 | 0 | 0.01481(20) |
| Moz1 | -0.0009(2) | 0 |
| O1x1 | -0.0137(8) | -0.0048(8) |
| O1y1 | 0.0196(10) | -0.0039(10) |
| O1z1 | 0.0081(4) | 0.0023(4) |
| O2x1 | 0.0081(11) | 0.0078(9) |
| O2y1 | 0.0063(8) | 0.0341(8) |
| O2z1 | 0.0018(4) | 0.0081(4) |