fer document ↗ standardised version of this record
| a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | V (ų) |
|---|---|---|---|---|---|---|
| 5.5301(2) | 5.5388(2) | 7.8166(3) | 90 | 90.015(8) | 90 | 239.42(1) |
| label | element | Wyckoff | x | y | z | occ. | Biso (Ų) |
|---|---|---|---|---|---|---|---|
| Sr/Nd | Sr | 4e | -0.0053(9) | 0.4697(3) | 0.756(1) | 0.5/0.5 (Sr/Nd) | 0.55(3) |
| O1 | O | 4e | -0.272(1) | 0.224(1) | -0.0286(7) | 1 | 0.61(2) |
| O2 | O | 4e | -0.790(1) | 0.293(1) | 0.0396(7) | 1 | 0.61(2) |
| O3 | O | 4e | 0.0778(7) | 0.0083(6) | 0.759(1) | 1 | 0.61(2) |
| Ru | Ru | 2a | 0 | 0 | 0 | 1 | 0.5 (fixed) |
| Ni | Ni | 2b | 0 | 0 | 0 | 1 | 0.5 (fixed) |
CIF: absent. Bilbao Crystallographic Server input (AMPLIMODES, SYMMODES, PSEUDO), uncertainties stripped:
# Perovskite Atlas · str:srndniruo6.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 5.5301 5.5388 7.8166 90 90.015 90 6 Sr 1 4e -0.0053 0.4697 0.756 # Sr/Nd, occupancy 0.5/0.5 (Sr/Nd) O 1 4e -0.272 0.224 -0.0286 # O1 O 2 4e -0.790 0.293 0.0396 # O2 O 3 4e 0.0778 0.0083 0.759 # O3 Ru 1 2a 0 0 0 # Ru Ni 1 2b 0 0 0 # Ni
| software | method | variant | Rp | Rwp | Rexp | RBragg | χ² | parameters |
|---|---|---|---|---|---|---|---|---|
| FullProf | symmetry-mode | all-modes | 4.32 | 5.52 | 2.11 | 6.79 | 6.84 |
fer document ↗ standardised version of this record
| irrep | k | direction | dim | isotropy subgroup | amplitude (Å) | role | physical meaning |
|---|---|---|---|---|---|---|---|
| GM1+ | (0,0,0) | 1 | Fm3m | 0.02(2) | |||
| GM3+ | (0,0,0) | 1 | I4/mmm | 0.11(2) | |||
| GM4+ | (0,0,0) | 1 | C2/m | 1.152(5) | primary | octahedral rotation about the monoclinic b axis (pseudo-cubic [110]) | |
| GM5+ | (0,0,0) | 4 | C2/m | 0.23(2) | |||
| X2+ | (0,1,0) | 1 | P42/mnm | 0.036(8) | |||
| X3+ | (0,1,0) | 1 | P4/mnc | 0.733(6) | primary | octahedral rotation about c | |
| X5+ | (0,1,0) | 3 | Pnnm | 0.376(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 | 5.6(1) |
| φ_[110]p | 12.9(3) |
Octahedra: bond lengths, mean and predicted (bond-valence) distances, volumes
| octahedron | bond | length (Å) | predicted (Å) | V (ų) |
|---|---|---|---|---|
| MO6 | mean | 2.023(3) | 2.0605 | 10.99(1) |
| RuO6 | mean | 1.968(3) | 1.9675 | 10.14(1) |
Bond lengths
| bond | length (Å) |
|---|---|
| M-O1(×2) | 1.996(6) |
| M-O2(×2) | 2.000(6) |
| M-O3(×2) | 2.073(9) |
| Ru-O1(×2) | 1.960(6) |
| Ru-O2(×2) | 2.015(6) |
| Ru-O3(×2) | 1.930(9) |
Bond angles
| angle | value (°) |
|---|---|
| O1-M-O2 | 94.7(2) |
| O1-M-O3 | 87.7(2) |
| O2-M-O3 | 90.1(2) |
| O1-Ru-O2 | 87.3(2) |
| O1-Ru-O3 | 92.7(2) |
| O2-Ru-O3 | 90.2(2) |
| M-O1-Ru | 163.1(2) |
| M-O2-Ru | 154.2(2) |
| M-O3-Ru | 155.0(1) |
Bond-valence sums
| cation | BVS |
|---|---|
| M | 2.22(2) |
| Ru | 5.01(4) |
Rietveld refinement of NPD data by symmetry-mode parametrisation (AMPLIMODES for FullProf). Original files expected from data rescue.