Effect of Lone-Electron-Pair Cations on the Orientation of Crystallographic Shear Planes in Anion-Deficient Perovskites
Authors:Batuk, Dmitry; Batuk, Maria; Abakumov, Artem M.; Tsirlin, Alexander A.; McCammon, Catherine; Dubrovinsky, Leonid; Hadermann, Joke
Journal:Inorganic Chemistry 52 10009-10020 (2013)
DOI:https:dx.doi.org/10.1021/ic4012845
B-IncStrDB ID: XbsI5tOmgqi Entry date: 2022-01-06 Last revision: 2023-09-03
I
Chemical data
Structural Formula Sum: Fe1.04 O2.529 Pb0.792 Sr0.168 [ Help ]
Formula weight: 277.4 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: X2/m(α0γ)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,-x3,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,-x2,x3,x4 |
| 5 | x1+1/2,x2+1/2,x3+1/2,x4+1/2 |
| 6 | -x1+1/2,x2+1/2,-x3+1/2,-x4+1/2 |
| 7 | -x1+1/2,-x2+1/2,-x3+1/2,-x4+1/2 |
| 8 | x1+1/2,-x2+1/2,x3+1/2,x4+1/2 |
a: 3.95118(9) Å [ Help ]
b: 3.94838(7) Å [ Help ]
c: 3.91657(9) Å [ Help ]
α: 90 ° [ Help ]
β: 93.2695(18) ° [ Help ]
γ: 90 ° [ Help ]
Volume: 61.002(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 | 0.0879(1) | 0.000000 | 0.1276(1) |
Z: 1 [ Help ]
Cell measurement temperature: 900 K [ Help ]
μ: 0.005 mm-1 [ Help ]
Refinement details
R(obs): 0.0207 [ Help ]
wR(obs): 0.0259 [ Help ]
R(all): 0.0225 [ Help ]
wR(all): 0.0263 [ Help ]
S(all): 1.86 [ Help ]
Nb. of parameters: 69 [ Help ]
Number of restraints: 0 [ Help ]
Number of constraints: 22 [ Help ]
Weighting scheme: sigma [ Help ]
Δ/σ(max): 0.3107 [ Help ]
Δ/σ(mean): 0.0731 [ 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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Fe1 | Fe | 0 | 0 | 0 | Uiso | 0.0206(3) | 2 | 0.51984(7) | d | . | . | . |
| Pb1 | Pb | 0 | 0 | 0 | Uiso | 0.0486(12) | 2 | 0.22025(13) | d | . | . | . |
| Sr1 | Sr | 0 | 0 | 0 | Uiso | 0.0486(12) | 2 | 0.08396(5) | d | . | . | . |
| Pb2 | Pb | 0 | 0 | 0 | Uiso | 0.0320(18) | 4 | 0.08797(11) | d | . | . | . |
| O1 | O | 0 | 0.5 | 0 | Uani | 0.0412(13) | 2 | 0.51984(7) | d | . | . | . |
| O2 | O | 0.5 | 0 | 0 | Uani | 0.0334(13) | 2 | 0.35250(13) | d | . | . | . |
| O3 | O | 0 | 0 | 0.5 | Uani | 0.0399(14) | 2 | 0.39218(7) | d | . | . | . |
ADP components: (Show/hide table) [ Help ]
| Atom site label | Atom site symbol | U11 | U22 | U33 | U12 | U13 | U23 |
|---|---|---|---|---|---|---|---|
| O1 | O | 0.060(2) | 0.0155(9) | 0.048(3) | 0 | 0.0014(14) | 0 |
| O2 | O | 0.0163(15) | 0.046(2) | 0.038(3) | 0 | 0.0039(17) | 0 |
| O3 | O | 0.043(3) | 0.0528(19) | 0.0246(18) | 0 | 0.0076(18) | 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 |
| 2 | 2 |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Fe1 | 0 | 0.51984(7) |
| Pb1 | 0.5 | 0.30421(17) |
| Sr1 | 0.5 | 0.30421(17) |
| Pb2 | 0.30391(3) | 0.08797(11) |
| O1 | 0 | 0.51984(7) |
| O2 | 0 | 0.35250(13) |
| O3 | 0 | 0.39218(7) |
Definition of the displacive (translational) Fourier series: (Show/hide table) [ Help ]
| Modulation code | Atom site label | Displacement axis | Wave vector code |
|---|---|---|---|
| Pb1x1 | Pb1 | x | 1 |
| Pb1y1 | Pb1 | y | 1 |
| Pb1z1 | Pb1 | z | 1 |
| Pb1x2 | Pb1 | x | 2 |
| Pb1y2 | Pb1 | y | 2 |
| Pb1z2 | Pb1 | z | 2 |
| Sr1x1 | Sr1 | x | 1 |
| Sr1y1 | Sr1 | y | 1 |
| Sr1z1 | Sr1 | z | 1 |
| Sr1x2 | Sr1 | x | 2 |
| Sr1y2 | Sr1 | y | 2 |
| Sr1z2 | Sr1 | z | 2 |
| Pb2x1 | Pb2 | x | 1 |
| Pb2y1 | Pb2 | y | 1 |
| Pb2z1 | Pb2 | z | 1 |
| Pb2x2 | Pb2 | x | 2 |
| Pb2y2 | Pb2 | y | 2 |
| Pb2z2 | Pb2 | z | 2 |
Displacive (translational) Fourier coefficients: (Show/hide table) [ Help ]
| Modulation code | Cosine coefficient | Sine coefficient |
|---|---|---|
| Pb1x1 | 0 | 0.073(4) |
| Pb1y1 | 0 | 0 |
| Pb1z1 | 0 | -0.013(3) |
| Pb1x2 | 0 | 0.048(4) |
| Pb1y2 | 0 | 0 |
| Pb1z2 | 0 | -0.043(3) |
| Sr1x1 | 0 | 0.073(4) |
| Sr1y1 | 0 | 0 |
| Sr1z1 | 0 | -0.013(3) |
| Sr1x2 | 0 | 0.048(4) |
| Sr1y2 | 0 | 0 |
| Sr1z2 | 0 | -0.043(3) |
| Pb2x1 | 0 | 0.073(4) |
| Pb2y1 | 0 | 0 |
| Pb2z1 | 0 | -0.013(3) |
| Pb2x2 | 0 | 0.048(4) |
| Pb2y2 | 0 | 0 |
| Pb2z2 | 0 | -0.043(3) |
Displacive (translational) Legendre coefficients: (Show/hide table) [ Help ]
| Atom site label | Displacement axis | Polynomial order | Polynomial coeff. |
|---|---|---|---|
| Fe1 | x | 1 | 0.0031 |
| Fe1 | y | 1 | 0 |
| Fe1 | z | 1 | 0.0638 |
| Fe1 | x | 2 | 0 |
| Fe1 | y | 2 | 0 |
| Fe1 | z | 2 | 0 |
| Fe1 | x | 3 | -0.046(2) |
| Fe1 | y | 3 | 0 |
| Fe1 | z | 3 | 0.0434(19) |
| Fe1 | x | 4 | 0 |
| Fe1 | y | 4 | 0 |
| Fe1 | z | 4 | 0 |
| O1 | x | 1 | 0.0456 |
| O1 | y | 1 | 0 |
| O1 | z | 1 | 0.2284 |
| O1 | x | 2 | 0 |
| O1 | y | 2 | 0 |
| O1 | z | 2 | 0 |
| O1 | x | 3 | -0.054(5) |
| O1 | y | 3 | 0 |
| O1 | z | 3 | 0.047(3) |
| O1 | x | 4 | 0 |
| O1 | y | 4 | 0 |
| O1 | z | 4 | 0 |
| O2 | x | 1 | 0.0459 |
| O2 | y | 1 | 0 |
| O2 | z | 1 | 0.1512 |
| O2 | x | 2 | 0 |
| O2 | y | 2 | 0 |
| O2 | z | 2 | 0 |
| O2 | x | 3 | 0.005(8) |
| O2 | y | 3 | 0 |
| O2 | z | 3 | 0.058(6) |
| O2 | x | 4 | 0 |
| O2 | y | 4 | 0 |
| O2 | z | 4 | 0 |
| O3 | x | 1 | 0.0438 |
| O3 | y | 1 | 0 |
| O3 | z | 1 | 0.11 |
| O3 | x | 2 | 0 |
| O3 | y | 2 | 0 |
| O3 | z | 2 | 0 |
| O3 | x | 3 | -0.049(10) |
| O3 | y | 3 | 0 |
| O3 | z | 3 | 0.032(7) |
| O3 | x | 4 | 0 |
| O3 | y | 4 | 0 |
| O3 | z | 4 | 0 |