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

SrPrMgRuO6 · P21/n · 300 K

SrPrMgRuO6 · P21/n · 300 K

status published · visibility public · id str:srprmgruo6.p21n.300k.iturbe2012

Material
SrPrMgRuO6
Space group
P21/n · No. 14
Setting
P 1 21/n 1 (non-standard setting of No. 14)
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)
5.5590(1) 5.5559(1) 7.8502(1) 90 89.954(4) 90 242.454(9)

Atoms

label element Wyckoff x y z occ. Biso (Ų)
Sr/Pr Sr 4e -0.008(1) 0.4760(5) 0.748(2) 0.5/0.5 (Sr/Pr) 0.63(3)
O1 O 4e -0.273(1) 0.220(1) -0.033(1) 1 0.70(2)
O2 O 4e -0.794(1) 0.285(1) 0.033(1) 1 0.70(2)
O3 O 4e 0.0642(7) 0.0083(7) 0.751(1) 1 0.70(2)
Mg Mg 2b 0 0 0 1 0.04(2)

Structure for calculations

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

# Perovskite Atlas · str:srprmgruo6.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
5.5590 5.5559 7.8502 90 89.954 90
5
Sr 1 4e -0.008 0.4760 0.748   # Sr/Pr, occupancy 0.5/0.5 (Sr/Pr)
O 1 4e -0.273 0.220 -0.033   # O1
O 2 4e -0.794 0.285 0.033   # O2
O 3 4e 0.0642 0.0083 0.751   # O3
Mg 1 2b 0 0 0   # Mg
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Refinement

software method variant Rp Rwp Rexp RBragg χ² parameters
FullProf symmetry-mode all-modes 3.07 4.66 3.89 3.6 1.43

Symmetry-mode decomposition

fer document ↗ standardised version of this record

Parent
Fm3m
Software
AMPLIMODES
Convention
amplimodes-cell
Variant
all-modes
irrep k direction dim isotropy subgroup amplitude (Å) role physical meaning
GM1+ (0,0,0) 1 Fm 3̄ m 0.00(2)
GM3+ (0,0,0) 1 I4/mmm 0.04(3)
GM4+ (0,0,0) 1 C2/m 1.026(4) primary octahedral rotation about the monoclinic b axis (pseudo-cubic [110])
GM5+ (0,0,0) 4 C2/m 0.18(2)
X2+ (0,1,0) 1 P 42 / m n m 0.012(9)
X3+ (0,1,0) 1 P4/mnc 0.737(6) primary octahedral rotation about c
X5+ (0,1,0) 3 Pnnm 0.285(6) octahedral rotation about a and A-site displacement along b

Geometry (as reported)

fer document ↗ standardised version of this record

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

octahedron bond length (Å) predicted (Å) V (ų)
MO6 mean 2.020(3) 2.0995 10.97(2)
RuO6 mean 1.975(3) 1.9675 10.27(1)

Bond lengths

bond length (Å)
Sr/Pr-O1 2.49(1)
Sr/Pr-O1 #2 2.67(1)
Sr/Pr-O1 #3 2.79(1)
Sr/Pr-O1 #4 3.20(1)
Sr/Pr-O2 2.43(1)
Sr/Pr-O2 #2 2.74(1)
Sr/Pr-O2 #3 2.74(1)
Sr/Pr-O2 #4 3.26(1)
Sr/Pr-O3 2.48(1)
Sr/Pr-O3 #2 2.63(1)
Sr/Pr-O3 #3 2.98(1)
Sr/Pr-O3 #4 3.10(1)
M-O1(×2) 2.019(7)
M-O2(×2) 2.041(7)
M-O3(×2) 2.00(1)
Ru-O1(×2) 1.965(7)
Ru-O2(×2) 1.971(7)
Ru-O3(×2) 1.99(1)

Bond angles

angle value (°)
O1-M-O2 93.9(2)
O1-M-O3 90.3(2)
O2-M-O3 89.7(2)
mean O-M-O 91.3(2)
O1-Ru-O2 87.9(2)
O1-Ru-O3 89.7(2)
O2-Ru-O3 90.4(2)
mean O-Ru-O 89.3(2)
M-O1-Ru 161.1(3)
M-02-Ru 156.7(3)
M-03-Ru 159.2(1)
mean M-O-Ru 159.0(2)

Transitions involving this phase

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

Evidence