Cation Ordering and Flexibility of the BO42- Tetrahedra in Incommensurately Modulated CaEu2(BO4)4 (B = Mo, W) Scheelites
Authors:Abakumov, Artem M.; Morozov, Vladimir A.; Tsirlin, Alexander A.; Verbeeck, Johan; Hadermann, Joke
Journal:Inorganic Chemistry 53 9407-9415 (2014)
DOI:https://dx.doi.org/10.1021/ic5015412
B-IncStrDB ID: BylMxiK37hx Entry date: 2021-12-21 Last revision: 2022-02-12
I
Chemical data
Structural Formula Sum: Ca1 Eu2 O16 W4 [ Help ]
Formula weight: 1335.4 Da [ 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: 5.238740(10) Å [ Help ]
b: 5.266350(10) Å [ Help ]
c: 11.46319(2) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 91.15110(10) ° [ Help ]
Volume: 316.1945(10) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.561530 | 0.770862 | 0.000000 |
Z: 1 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 10.346 mm-1 [ Help ]
Refinement details
R(obs): 0.0504 [ Help ]
wR(obs): 0.0500 [ Help ]
R(all): 0.0504 [ Help ]
wR(all): 0.0500 [ Help ]
S(all): 1.78 [ Help ]
Nb. of parameters: 58 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 1 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.0632 [ Help ]
Δ/σ(mean): 0.0136 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Eu | Eu | 0.5 | 0.25 | 0.87438(10) | Uiso | 0.0068(2) | 4 | 0.5 | d | . | . | . |
| Ca | Ca | 0.5 | 0.25 | 0.87438(10) | Uiso | 0.0068(2) | 4 | 0.25 | d | . | . | . |
| W | W | 0.5 | 0.25 | 0.37109(5) | Uiso | 0.01349(13) | 4 | 1 | d | . | . | . |
| O1 | O | 0.7370(8) | 0.4025(9) | 0.4600(4) | Uiso | 0.0185(11) | 8 | 1 | d | . | . | . |
| O2 | O | 0.3385(8) | 0.4912(8) | 0.2890(4) | Uiso | 0.0185(11) | 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_1 |
|---|---|
| 1 | 1 |
Table: (Show/hide table) [ Help ]
| _jana_atom_site_occ_Fourier_absolute_site_label | _jana_atom_site_occ_Fourier_absolute |
|---|---|
| Eu | 0.5 |
| Ca | 0.25 |
Definition of the occupation Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Wave vector code |
|---|---|---|
| Euo1 | Eu | 1 |
| Cao1 | Ca | 1 |
Occupation Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Euo1 | 0.4433 | 0 |
| Cao1 | -0.25 | 0 |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Eux1 | Eu | x | 1 |
| Euy1 | Eu | y | 1 |
| Euz1 | Eu | z | 1 |
| Cax1 | Ca | x | 1 |
| Cay1 | Ca | y | 1 |
| Caz1 | Ca | z | 1 |
| Wx1 | W | x | 1 |
| Wy1 | W | y | 1 |
| Wz1 | W | 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 |
|---|---|---|
| Eux1 | 0 | 0.0121(4) |
| Euy1 | 0 | 0.0176(5) |
| Euz1 | 0 | 0 |
| Cax1 | 0 | 0.0121(4) |
| Cay1 | 0 | 0.0176(5) |
| Caz1 | 0 | 0 |
| Wx1 | 0 | -0.0175(2) |
| Wy1 | 0 | -0.0170(2) |
| Wz1 | -0.00270(14) | 0 |
| O1x1 | 0.008(2) | -0.011(2) |
| O1y1 | -0.020(2) | -0.0104(19) |
| O1z1 | 0.0089(8) | 0.0079(9) |
| O2x1 | 0.014(2) | -0.0219(19) |
| O2y1 | 0.034(2) | 0 |
| O2z1 | 0.0059(8) | 0.0052(9) |