fer document ↗ standardised version of this record
| a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | V (ų) |
|---|---|---|---|---|---|---|
| 5.8231(1) | 5.8486(1) | 8.2483(1) | 90 | 90.16(1) | 90 | 280.91(1) |
| label | element | Wyckoff | x | y | z | occ. | Biso (Ų) |
|---|---|---|---|---|---|---|---|
| Sr | Sr | 4e | 0.0000 | 0.5288(4) | 0.2500 | 1 | 0.65(8) |
| O1 | O | 4e | -0.7152(5) | 0.2095(5) | -0.0333(5) | 1 | 0.91(2) |
| O2 | O | 4e | -0.4332(6) | 0.5122(3) | -0.2528 | 1 | 0.91(2) |
| O3 | O | 4e | -0.2095(5) | 0.2847(5) | 0.0333(5) | 1 | 0.91(2) |
| Sb | Sb | 2a | 0 | 0 | 0 | 1 | 0.49(1) |
| Ho | Ho | 2b | 0.5 | 0.5 | 0 | 1 | 0.43(7) |
CIF: absent. Bilbao Crystallographic Server input (AMPLIMODES, SYMMODES, PSEUDO), uncertainties stripped:
# Perovskite Atlas · str:sr2hosbo6.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 5.8231 5.8486 8.2483 90 90.16 90 6 Sr 1 4e 0.0000 0.5288 0.2500 # Sr O 1 4e -0.7152 0.2095 -0.0333 # O1 O 2 4e -0.4332 0.5122 -0.2528 # O2 O 3 4e -0.2095 0.2847 0.0333 # O3 Sb 1 2a 0 0 0 # Sb Ho 1 2b 0.5 0.5 0 # Ho
| 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(8) | primary | octahedral rotation about the monoclinic b axis (pseudo-cubic [110]) | |
| X3+ | (0,1,0) | 1 | P4/mnc | 0.87(5) | primary | octahedral rotation about c | |
| X5+ | (0,1,0) | 3 | Pnnm | 0.41(2) | 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.