fer document ↗ standardised version of this record
| a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | V (ų) |
|---|---|---|---|---|---|---|
| 5.8178(5) | 5.8436(4) | 8.2410(8) | 90 | 90.17(1) | 90 | 280.17(1) |
| label | element | Wyckoff | x | y | z | occ. | Biso (Ų) |
|---|---|---|---|---|---|---|---|
| Sr | Sr | 4e | 0.0000 | 0.5270(1) | 0.2500 | 1 | 0.63(1) |
| O1 | O | 4e | -0.7183(5) | 0.2126(5) | -0.0360(1) | 1 | 0.97(8) |
| O2 | O | 4e | -0.4279(2) | 0.5114(8) | -0.2528 | 1 | 0.97(8) |
| O3 | O | 4e | -0.2126(5) | 0.2816(5) | 0.0360(4) | 1 | 0.97(8) |
| Sb | Sb | 2a | 0 | 0 | 0 | 1 | 0.40(5) |
| Y | Y | 2b | 0.5 | 0.5 | 0 | 1 | 0.42(1) |
CIF: absent. Bilbao Crystallographic Server input (AMPLIMODES, SYMMODES, PSEUDO), uncertainties stripped:
# Perovskite Atlas · str:sr2ysbo6.p21n.300k.orayech2015 # Space group P2_1/n (No. 14) · setting: P 1 21/n 1 (non-standard setting of No. 14) # BCS structure format: space-group number / cell / number of atoms / element index Wyckoff x y z 14 5.8178 5.8436 8.2410 90 90.17 90 6 Sr 1 4e 0.0000 0.5270 0.2500 # Sr O 1 4e -0.7183 0.2126 -0.0360 # O1 O 2 4e -0.4279 0.5114 -0.2528 # O2 O 3 4e -0.2126 0.2816 0.0360 # O3 Sb 1 2a 0 0 0 # Sb Y 1 2b 0.5 0.5 0 # Y
| software | method | variant | Rp | Rwp | Rexp | RBragg | χ² | parameters |
|---|---|---|---|---|---|---|---|---|
| FullProf | symmetry-mode | all-modes |
R factors not reported in Table 8.2 / article Table 2.
fer document ↗ standardised version of this record
| irrep | k | direction | dim | isotropy subgroup | amplitude (Å) | role | physical meaning |
|---|---|---|---|---|---|---|---|
| GM4+ | (0,0,0) | 1 | C2/m | 1.21(7) | primary | octahedral rotation about the monoclinic b axis (pseudo-cubic [110]) | |
| X3+ | (0,1,0) | 1 | P4/mnc | 0.82(4) | primary | octahedral rotation about c | |
| X5+ | (0,1,0) | 3 | Pnnm | 0.38(3) | octahedral rotation about a and A-site displacement along b |
Amplitudes of the three irreps (GM4+ and X3+ primary; X5+ secondary, components A10 and A11 summed) from the bottom rows of Table 8.2; convention amplimodes-cell.
Table 8.2 (= article Table 2). Sr x and z, and O2 z, are fixed values in the table (setting with Sr at (0, ~0.53, 1/4)). M and Sb have no reported coordinates; in this setting they sit at 2b (1/2,1/2,0) and 2a (0,0,0), assigned here and marked fixed. Article Table 3 gives the AMPLIMODES reference setting (M 2d, Sb 2c), which differs by the origin shift (0,1/2,0). No R factors in the tables. Original FullProf files expected from data rescue.