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

SrNdFeRuO6 · Pbnm · 300 K

SrNdFeRuO6 · Pbnm · 300 K

status published · visibility public · id str:srndferuo6.pbnm.300k.iturbe2012

Material
SrNdFeRuO6
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)
5.5357(2) 5.5432(2) 7.8257(3) 90 90 90 240.13(1)

Atoms

label element Wyckoff x y z occ. Biso (Ų)
Sr/Ln Sr 4c 0.0023(7) -0.0294(3) 0.25 0.5/0.5 (Sr/Ln) 0.24(2)
Fe/Ru Fe 4a 0 0.5 0 0.5/0.5 (Fe/Ru) 0.5 (fixed)
O1 O 4c -0.0837(5) 0.5089(6) 0.25 1 0.67(2)
O2 O 8d 0.7229(4) 0.2790(4) 0.5298(3) 1 0.67(2)

Structure for calculations

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

# Perovskite Atlas · str:srndferuo6.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
5.5357 5.5432 7.8257 90 90 90
4
Sr 1 4c 0.0023 -0.0294 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 -0.0837 0.5089 0.25   # O1
O 2 8d 0.7229 0.2790 0.5298   # O2
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Refinement

software method variant Rp Rwp Rexp RBragg χ² parameters
FullProf symmetry-mode all-modes 4.7 6.31 2.29 7.49

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 1.133(4) primary antiphase octahedral tilt
R5+ (1/2,1/2,1/2) 2 Imma 0.193(7) octahedral deformation
X5+ (0,1/2,0) 2 Стст 0.344(4) A-site antipolar displacement
M2+ (1/2,1/2,0) 1 P4/mbm 0.021(9) octahedral deformation
M3+ (1/2,1/2,0) 1 P4/mbm 0.627(5) primary in-phase octahedral tilt

Geometry (as reported)

fer document ↗ standardised version of this record

Tilt angles

angle value (°)
ψ_[001]P 6.39(5)
φ_[110]P 13.48(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) 2.603(4)
Sr/Ln-O1(×1) #2 3.022(4)
Sr/Ln-O1(×1) #3 2.327(5)
Sr/Ln-O1(×1) #4 3.225(5)
Sr/Ln-O2(×2) 3.180(3)
Sr/Ln-O2(×2) #2 2.527(3)
Sr/Ln-O2(×2) #3 2.734(3)
Sr/Lnn-O2(×2) 2.683(3)
Sr/Ln-O2(×2)>_coord.9 2.65(1)
Fe/Ru-O1ax(×2) 2.011(1)
Fe/Ru-O2_eq(×2) 1.992(2)
Fe/Ru-O2^′_eq(×2) 1.977(2)

Bond angles

angle value (°)
O1_ax-Fe/Ru-O2_eq 87.2(1)
O1_ax-Fe/Ru-O2^′_eq 92.7(1)
O2_eq-Fe/Ru-O2^′_eq 90.8(1)
Fe/Ru-O1_ax-Ru/Fe 153.2(2)
Fe/Ru-O2_eq-Ru/Fe 161.4(2)

Bond-valence sums

cation BVS
Fe 3.19(1)
Ru 3.90(1)

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

Evidence