fer document ↗ standardised version of this record
| a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | V (ų) |
|---|---|---|---|---|---|---|
| 5.5570(1) | 5.5932(1) | 7.8647(2) | 90 | 90.013(8) | 90 | 244.45(1) |
| label | element | Wyckoff | x | y | z | occ. | Biso (Ų) |
|---|---|---|---|---|---|---|---|
| Sr/Nd | Sr | 4e | -0.0066(5) | 0.4645(2) | 0.750(1) | 0.5/0.5 (Sr/Nd) | 0.27(2) |
| O1 | O | 4e | -0.2771(7) | 0.2168(7) | -0.0362(7) | 1 | 0.71(2) |
| O2 | O | 4e | -0.7982(7) | 0.2942(7) | 0.0400(7) | 1 | 0.71(2) |
| O3 | O | 4e | 0.0753(4) | 0.0128(3) | 0.7580(8) | 1 | 0.71(2) |
| Ru | Ru | 2a | 0 | 0 | 0 | 1 | 0.5 (fixed) |
| Zn | Zn | 2b | 0 | 0 | 0 | 1 | 0.5 (fixed) |
CIF: absent. Bilbao Crystallographic Server input (AMPLIMODES, SYMMODES, PSEUDO), uncertainties stripped:
# Perovskite Atlas · str:srndznruo6.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 5.5570 5.5932 7.8647 90 90.013 90 6 Sr 1 4e -0.0066 0.4645 0.750 # Sr/Nd, occupancy 0.5/0.5 (Sr/Nd) O 1 4e -0.2771 0.2168 -0.0362 # O1 O 2 4e -0.7982 0.2942 0.0400 # O2 O 3 4e 0.0753 0.0128 0.7580 # O3 Ru 1 2a 0 0 0 # Ru Zn 1 2b 0 0 0 # Zn
| software | method | variant | Rp | Rwp | Rexp | RBragg | χ² | parameters |
|---|---|---|---|---|---|---|---|---|
| FullProf | symmetry-mode | all-modes | 3.82 | 4.77 | 2.36 | 6.33 | 4.08 |
fer document ↗ standardised version of this record
| irrep | k | direction | dim | isotropy subgroup | amplitude (Å) | role | physical meaning |
|---|---|---|---|---|---|---|---|
| GM1+ | (0,0,0) | 1 | Fm3m | 0.04(1) | |||
| GM3+ | (0,0,0) | 1 | I4/mmm | 0.07(1) | |||
| GM4+ | (0,0,0) | 1 | C2/m | 1.200(3) | primary | octahedral rotation about the monoclinic b axis (pseudo-cubic [110]) | |
| GM5+ | (0,0,0) | 4 | C2/m | 0.194(9) | |||
| X2+ | (0,1,0) | 1 | P42/mnm | 0.012(4) | |||
| X3+ | (0,1,0) | 1 | P4/mnc | 0.855(4) | primary | octahedral rotation about c | |
| X5+ | (0,1,0) | 3 | Pnnm | 0.425(3) | octahedral rotation about a and A-site displacement along b |
fer document ↗ standardised version of this record
Tilt angles
| angle | value (°) |
|---|---|
| ψ_[001]p | 7.00(9) |
| φ_[110]p | 12.6(2) |
Octahedra: bond lengths, mean and predicted (bond-valence) distances, volumes
| octahedron | bond | length (Å) | predicted (Å) | V (ų) |
|---|---|---|---|---|
| MO6 | mean | 2.049(2) | 2.1105 | 11.43(1) |
| RuO6 | mean | 1.982(2) | 1.9675 | 10.37(1) |
Bond lengths
| bond | length (Å) |
|---|---|
| M-O1(×2) | 2.031(4) |
| M-O2(×2) | 2.042(4) |
| M-O3(×2) | 2.073(6) |
| Ru-O1(×2) | 1.981(4) |
| Ru-O2(×2) | 2.016(4) |
| Ru-O3(×2) | 1.951(6) |
Bond angles
| angle | value (°) |
|---|---|
| O1-M-O2 | 94.4(3) |
| O1-M-O3 | 90.7(1) |
| O2-M-O3 | 90.4(3) |
| O1-Ru-O2 | 87.4(3) |
| O1-Ru-O3 | 90.2(1) |
| O2-Ru-O3 | 90.2(3) |
| M-O1-Ru | 158.7(2) |
| M-O2-Ru | 152.6(4) |
| M-O3-Ru | 155.6(2) |
Bond-valence sums
| cation | BVS |
|---|---|
| M | 2.37(1) |
| Ru | 4.82(3) |
Rietveld refinement of NPD data by symmetry-mode parametrisation (AMPLIMODES for FullProf). Original files expected from data rescue.