perovskite atlas Structures, modes and phase transitions · Josu M. Igartua · UPV/EHU

SrPrFeRuO6 · Pbnm · 300 K

SrPrFeRuO6 · Pbnm · 300 K

status published · visibility public · id str:srprferuo6.pbnm.300k.iturbe2012

Material
SrPrFeRuO6
Space group
Pbnm · No. 62
Setting
Pbnm (non-standard setting of Pnma, No. 62)
Phase
room temperature
Temperature
300 K

fer document ↗ standardised version of this record

Cell

a (Å) b (Å) c (Å) α (°) β (°) γ (°) V (ų)
5.5477(2) 5.5463(2) 7.8390(2) 90 90 90 241.20(2)

Atoms

label element Wyckoff x y z occ. Biso (Ų)
Sr/Ln Sr 4c 0.001(1) -0.0245(5) 0.25 0.5/0.5 (Sr/Ln) 0.56(3)
Fe/Ru Fe 4a 0 0.5 0 0.5/0.5 (Fe/Ru) 0.5 (fixed)
O1 O 4c -0.0790(5) 0.5096(7) 0.25 1 0.81(2)
O2 O 8d 0.7223(5) 0.2784(5) 0.5291(3) 1 0.81(2)

Structure for calculations

CIF: absent. Bilbao Crystallographic Server input (AMPLIMODES, SYMMODES, PSEUDO), uncertainties stripped:

# Perovskite Atlas · str:srprferuo6.pbnm.300k.iturbe2012
# Space group Pbnm (No. 62) · setting: Pbnm (non-standard setting of Pnma, No. 62)
# BCS structure format: space-group number / cell / number of atoms / element index Wyckoff x y z
62
5.5477 5.5463 7.8390 90 90 90
4
Sr 1 4c 0.001 -0.0245 0.25   # Sr/Ln, occupancy 0.5/0.5 (Sr/Ln)
Fe 1 4a 0 0.5 0   # Fe/Ru, occupancy 0.5/0.5 (Fe/Ru)
O 1 4c -0.0790 0.5096 0.25   # O1
O 2 8d 0.7223 0.2784 0.5291   # O2
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Refinement

software method variant Rp Rwp Rexp RBragg χ² parameters
FullProf symmetry-mode all-modes 3.84 4.88 3.81 4.7

Symmetry-mode decomposition

fer document ↗ standardised version of this record

Parent
Pm3m
Software
AMPLIMODES
Convention
amplimodes-cell
Variant
all-modes
irrep k direction dim isotropy subgroup amplitude (Å) role physical meaning
R4+ (1/2,1/2,1/2) 1 Imma 1.085(4) primary antiphase octahedral tilt
R5+ (1/2,1/2,1/2) 2 Imma 0.165(7) octahedral deformation
X5+ (0,1/2,0) 2 Стст 0.294(6) A-site antipolar displacement
M2+ (1/2,1/2,0) 1 P4/mbm 0.01(1) octahedral deformation
M3+ (1/2,1/2,0) 1 P4/mbm 0.627(4) primary in-phase octahedral tilt

Geometry (as reported)

fer document ↗ standardised version of this record

Tilt angles

angle value (°)
ψ_[001]P 6.37(6)
φ_[110]P 12.71(1)

Octahedra: bond lengths, mean and predicted (bond-valence) distances, volumes

octahedron bond length (Å) predicted (Å) V (ų)
octahedra mean 1.99(1)

Bond lengths

bond length (Å)
Sr/Ln-O1(×1) 2.621(5)
Sr/Ln-O1(×1) #2 2.995(5)
Sr/Ln-O1(×1) #3 2.347(7)
Sr/Ln-O1(×1) #4 3.213(7)
Sr/Ln-O2(×2) 3.161(4)
Sr/Ln-O2(×2) #2 2.525(4)
Sr/Ln-O2(×2) #3 2.741(4)
Sr/Lnn-O2(×2) 2.710(5)
Sr/Ln-O2(×2)>_coord.9 2.66(1)
Fe/Ru-O1ax(×2) 2.009(1)
Fe/Ru-O2_eq(×2) 1.989(3)
Fe/Ru-O2^′_eq(×2) 1.984(3)

Bond angles

angle value (°)
O1_ax-Fe/Ru-O2_eq 87.7(1)
O1_ax-Fe/Ru-O2^′_eq 92.5(1)
O2_eq-Fe/Ru-O2^′_eq 90.8(1)
Fe/Ru-O1_ax-Ru/Fe 154.6(2)
Fe/Ru-O2_eq-Ru/Fe 161.6(2)

Bond-valence sums

cation BVS
Fe 3.18(1)
Ru 3.90(1)

Transitions involving this phase

Rietveld refinement of NPD data by symmetry-mode parametrisation (AMPLIMODES for FullProf). Original files expected from data rescue.

Evidence