fer document ↗ standardised version of this record
| a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | V (ų) |
|---|---|---|---|---|---|---|
| 5.8455(1) | 5.8971(8) | 8.2967(1) | 90 | 90.23(1) | 90 | 286.00(1) |
| label | element | Wyckoff | x | y | z | occ. | Biso (Ų) |
|---|---|---|---|---|---|---|---|
| Sr | Sr | 4e | 0.0000 | 0.5340(3) | 0.2500 | 1 | 0.80(2) |
| O1 | O | 4e | -0.7152(4) | 0.2095(4) | -0.0374(3) | 1 | 0.88(6) |
| O2 | O | 4e | -0.4251(3) | 0.5135(3) | -0.2528 | 1 | 0.88(6) |
| O3 | O | 4e | -0.2095(4) | 0.2847(4) | 0.0374(3) | 1 | 0.88(6) |
| Sb | Sb | 2a | 0 | 0 | 0 | 1 | 0.20(4) |
| Gd | Gd | 2b | 0.5 | 0.5 | 0 | 1 | 0.28(5) |
CIF: absent. Bilbao Crystallographic Server input (AMPLIMODES, SYMMODES, PSEUDO), uncertainties stripped:
# Perovskite Atlas · str:sr2gdsbo6.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 5.8455 5.8971 8.2967 90 90.23 90 6 Sr 1 4e 0.0000 0.5340 0.2500 # Sr O 1 4e -0.7152 0.2095 -0.0374 # O1 O 2 4e -0.4251 0.5135 -0.2528 # O2 O 3 4e -0.2095 0.2847 0.0374 # O3 Sb 1 2a 0 0 0 # Sb Gd 1 2b 0.5 0.5 0 # Gd
| 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 | 1.29(2) | primary | octahedral rotation about the monoclinic b axis (pseudo-cubic [110]) | |
| X3+ | (0,1,0) | 1 | P4/mnc | 0.96(1) | primary | octahedral rotation about c | |
| X5+ | (0,1,0) | 3 | Pnnm | 0.45(1) | 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.