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

SrPrZnRuO6 · P21/n · 300 K

SrPrZnRuO6 · P21/n · 300 K

status published · visibility public · id str:srprznruo6.p21n.300k.iturbe2012

Material
SrPrZnRuO6
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)
5.56808(8) 5.59283(7) 7.8739(1) 90 90.025(4) 90 245.205(6)

Atoms

label element Wyckoff x y z occ. Biso (Ų)
Sr/Pr Sr 4e -0.0053(9) 0.4672(3) 0.754(2) 0.5/0.5 (Sr/Pr) 0.84(2)
O1 O 4e -0.278(1) 0.215(1) -0.0377(8) 1 0.92(1)
O2 O 4e -0.796(1) 0.291(1) 0.0377(8) 1 0.92(1)
O3 O 4e 0.0704(6) 0.0150(5) 0.757(1) 1 0.92(1)
Zn Zn 2b 0 0 0 1 0.37(2)

Structure for calculations

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

# Perovskite Atlas · str:srprznruo6.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
5.56808 5.59283 7.8739 90 90.025 90
5
Sr 1 4e -0.0053 0.4672 0.754   # Sr/Pr, occupancy 0.5/0.5 (Sr/Pr)
O 1 4e -0.278 0.215 -0.0377   # O1
O 2 4e -0.796 0.291 0.0377   # O2
O 3 4e 0.0704 0.0150 0.757   # O3
Zn 1 2b 0 0 0   # Zn
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Refinement

software method variant Rp Rwp Rexp RBragg χ² parameters
FullProf symmetry-mode all-modes 3.43 4.58 3.0 4.51 2.34

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 0.04(1)
GM3+ (0,0,0) 1 I4/mmm 0.04(2)
GM4+ (0,0,0) 1 C2/m 1.155(4) primary octahedral rotation about the monoclinic b axis (pseudo-cubic [110])
GM5+ (0,0,0) 4 C2/m 0.16(2)
X2+ (0,1,0) 1 P 42 / m n m 0.006(6)
X3+ (0,1,0) 1 P4/mnc 0.843(5) primary octahedral rotation about c
X5+ (0,1,0) 3 Pnnm 0.404(4) 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 2.047(3) 2.1105 11.41(2)
RuO6 mean 1.983(3) 1.9675 10.38(1)

Bond lengths

bond length (Å)
Sr/Pr-O1 2.50(1)
Sr/Pr-O1 #2 2.65(1)
Sr/Pr-O1 #3 2.81(1)
Sr/Pr-O1 #4 3.26(1)
Sr/Pr-O2 2.40(1)
Sr/Pr-O2 #2 2.71(1)
Sr/Pr-O2 #3 2.76(1)
Sr/Pr-O2 #4 3.37(1)
Sr/Pr-O3 2.44(1)
Sr/Pr-O3 #2 2.56(1)
Sr/Pr-O3 #3 3.09(1)
Sr/Pr-O3 #4 3.16(1)
M-O1(×2) 2.038(6)
M-O2(×2) 2.045(6)
M-O3(×2) 2.059(9)
Ru-O1(×2) 1.984(6)
Ru-O2(×2) 2.004(6)
Ru-O3(×2) 1.959(9)

Bond angles

angle value (°)
O1-M-O2 93.6(2)
O1-M-O3 90.2(2)
O2-M-O3 90.7(2)
mean O-M-O 91.5(2)
O1-Ru-O2 88.4(2)
O1-Ru-O3 89.1(2)
O2-Ru-O3 89.8(2)
mean O-Ru-O 89.1(2)
M-O1-Ru 157.7(2)
M-02-Ru 154.1(2)
M-03-Ru 157.0(1)
mean M-O-Ru 156.3(2)

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

Evidence