fer document ↗ standardised version of this record
| a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | V (ų) |
|---|---|---|---|---|---|---|
| 5.5434(2) | 5.5537(2) | 7.8361(3) | 90 | 90.052(6) | 90 | 241.24(1) |
| label | element | Wyckoff | x | y | z | occ. | Biso (Ų) |
|---|---|---|---|---|---|---|---|
| Sr/Nd | Sr | 4e | -0.0063(8) | 0.4729(3) | 0.750(1) | 0.5/0.5 (Sr/Nd) | 0.31(2) |
| O1 | O | 4e | -0.287(1) | 0.205(1) | -0.0386(7) | 1 | 0.65(2) |
| O2 | O | 4e | -0.776(1) | 0.275(1) | 0.0293(7) | 1 | 0.65(2) |
| O3 | O | 4e | 0.0721(6) | 0.0090(5) | 0.754(1) | 1 | 0.65(2) |
| Ru | Ru | 2a | 0 | 0 | 0 | 1 | 0.5 (fixed) |
| Mg | Mg | 2b | 0 | 0 | 0 | 1 | 0.5 (fixed) |
CIF: absent. Bilbao Crystallographic Server input (AMPLIMODES, SYMMODES, PSEUDO), uncertainties stripped:
# Perovskite Atlas · str:srndmgruo6.p21n.300k.iturbe2012 # 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 5.5434 5.5537 7.8361 90 90.052 90 6 Sr 1 4e -0.0063 0.4729 0.750 # Sr/Nd, occupancy 0.5/0.5 (Sr/Nd) O 1 4e -0.287 0.205 -0.0386 # O1 O 2 4e -0.776 0.275 0.0293 # O2 O 3 4e 0.0721 0.0090 0.754 # O3 Ru 1 2a 0 0 0 # Ru Mg 1 2b 0 0 0 # Mg
| software | method | variant | Rp | Rwp | Rexp | RBragg | χ² | parameters |
|---|---|---|---|---|---|---|---|---|
| FullProf | symmetry-mode | all-modes | 4.48 | 5.74 | 2.51 | 8.32 | 5.23 |
fer document ↗ standardised version of this record
| irrep | k | direction | dim | isotropy subgroup | amplitude (Å) | role | physical meaning |
|---|---|---|---|---|---|---|---|
| GM1+ | (0,0,0) | 1 | Fm3m | 0.00(2) | |||
| GM3+ | (0,0,0) | 1 | I4/mmm | 0.03(2) | |||
| GM4+ | (0,0,0) | 1 | C2/m | 1.109(4) | primary | octahedral rotation about the monoclinic b axis (pseudo-cubic [110]) | |
| GM5+ | (0,0,0) | 4 | C2/m | 0.19(1) | |||
| X2+ | (0,1,0) | 1 | P42/mnm | 0.041(8) | |||
| X3+ | (0,1,0) | 1 | P4/mnc | 0.737(5) | primary | octahedral rotation about c | |
| X5+ | (0,1,0) | 3 | Pnnm | 0.336(6) | octahedral rotation about a and A-site displacement along b |
fer document ↗ standardised version of this record
Tilt angles
| angle | value (°) |
|---|---|
| ψ_[001]p | 9.4(1) |
| φ_[110]p | 11.8(2) |
Octahedra: bond lengths, mean and predicted (bond-valence) distances, volumes
| octahedron | bond | length (Å) | predicted (Å) | V (ų) |
|---|---|---|---|---|
| MO6 | mean | 2.022(3) | 2.0995 | 11.00(1) |
| RuO6 | mean | 1.975(3) | 1.9675 | 10.24(1) |
Bond lengths
| bond | length (Å) |
|---|---|
| M-O1(×2) | 2.044(6) |
| M-O2(×2) | 1.989(6) |
| M-O3(×2) | 2.033(9) |
| Ru-O1(×2) | 1.977(6) |
| Ru-O2(×2) | 1.981(6) |
| Ru-O3(×2) | 1.967(9) |
Bond angles
| angle | value (°) |
|---|---|
| O1-M-O2 | 87.6(2) |
| O1-M-O3 | 90.7(2) |
| O2-M-O3 | 91.2(2) |
| O1-Ru-O2 | 94.5(2) |
| O1-Ru-O3 | 90.0(2) |
| O2-Ru-O3 | 88.0(2) |
| M-O1-Ru | 154.7(2) |
| M-O2-Ru | 162.5(2) |
| M-O3-Ru | 156.8(1) |
Bond-valence sums
| cation | BVS |
|---|---|
| M | 2.47(2) |
| Ru | 4.90(4) |
Rietveld refinement of NPD data by symmetry-mode parametrisation (AMPLIMODES for FullProf). Original files expected from data rescue.