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

SrPrCoRuO6 · P21/n · 300 K

SrPrCoRuO6 · P21/n · 300 K

status published · visibility public · id str:srprcoruo6.p21n.300k.iturbe2012

Material
SrPrCoRuO6
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)
5.5550(1) 5.5608(1) 7.8475(1) 90 90.051(4) 90 242.412(8)

Atoms

label element Wyckoff x y z occ. Biso (Ų)
Sr/Pr Sr 4e -0.0067(9) 0.4693(4) 0.752(1) 0.5/0.5 (Sr/Pr) 0.53(4)
O1 O 4e -0.278(1) 0.214(1) -0.0291(8) 1 0.72(2)
O2 O 4e -0.790(1) 0.285(1) 0.0381(8) 1 0.72(2)
O3 O 4e 0.0709(6) 0.0109(6) 0.755(1) 1 0.72(2)
Co Co 2b 0 0 0 1 0.12(2)

Structure for calculations

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

# Perovskite Atlas · str:srprcoruo6.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
5.5550 5.5608 7.8475 90 90.051 90
5
Sr 1 4e -0.0067 0.4693 0.752   # Sr/Pr, occupancy 0.5/0.5 (Sr/Pr)
O 1 4e -0.278 0.214 -0.0291   # O1
O 2 4e -0.790 0.285 0.0381   # O2
O 3 4e 0.0709 0.0109 0.755   # O3
Co 1 2b 0 0 0   # Co
Copy

Refinement

software method variant Rp Rwp Rexp RBragg χ² parameters
FullProf symmetry-mode all-modes 2.26 2.96 3.84 3.89 0.6

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 0.026(7)
GM3+ (0,0,0) 1 I4/mmm 0.02(2)
GM4+ (0,0,0) 1 C2/m 1.094(4) primary octahedral rotation about the monoclinic b axis (pseudo-cubic [110])
GM5+ (0,0,0) 4 C2/m 0.11(2)
X2+ (0,1,0) 1 P 42 / m n m 0.021(9)
X3+ (0,1,0) 1 P4/mnc 0.777(5) primary octahedral rotation about c
X5+ (0,1,0) 3 Pnnm 0.378(7) 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 2.031(3) 2.0985 11.16(2)
RuO6 mean 1.972(3) 1.9675 10.23(2)

Bond lengths

bond length (Å)
Sr/Pr-O1 2.52(1)
Sr/Pr-O1 #2 2.69(1)
Sr/Pr-O1 #3 2.74(1)
Sr/Pr-O1 #4 3.21(1)
Sr/Pr-O2 2.42(1)
Sr/Pr-O2 #2 2.70(1)
Sr/Pr-O2 #3 2.74(1)
Sr/Pr-O2 #4 3.32(1)
Sr/Pr-O3 2.43(1)
Sr/Pr-O3 #2 2.59(1)
Sr/Pr-O3 #3 3.04(1)
Sr/Pr-O3 #4 3.14(1)
M-O1(×2) 2.027(8)
M-O2(×2) 2.028(8)
M-O3(×2) 2.039(8)
Ru-O1(×2) 1.961(8)
Ru-O2(×2) 1.992(8)
Ru-O3(×2) 1.965(8)

Bond angles

angle value (°)
O1-M-O2 92.3(2)
O1-M-O3 91.7(2)
O2-M-O3 90.5(2)
mean O-M-O 91.5(2)
O1-Ru-O2 89.7(2)
O1-Ru-O3 91.5(2)
O2-Ru-O3 90.3(2)
mean O-Ru-O 90.5(2)
M-O1-Ru 160.5(2)
M-02-Ru 155.8(2)
M-03-Ru 157.0(1)
mean M-O-Ru 157.8(2)

Transitions involving this phase

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

Evidence