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

SrLaZnRuO6 · P21/n · 300 K

SrLaZnRuO6 · P21/n · 300 K

status published · visibility public · id str:srlaznruo6.p21n.300k.iturbe2012

Material
SrLaZnRuO6
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)
5.6036(2) 5.5874(2) 7.9016(2) 90 90.051(6) 90 247.39(1)

Atoms

label element Wyckoff x y z occ. Biso (Ų)
Ru Ru 2a 0 0 0 1 0.29(2)
Zn Zn 2b 0 0 0.5 1 0.29(2)
Sr/La Sr 4e -0.0034(6) 0.4746(3) 0.752(1) 0.5/0.5 0.69(3)
O1 O 4e -0.268(1) 0.220(1) -0.0294(7) 1 0.78(2)
O2 O 4e -0.792(1) 0.280(1) 0.0371(7) 1 0.78(2)
O3 O 4e 0.0666(5) 0.0063(5) 0.753(1) 1 0.78(2)

Structure for calculations

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

# Perovskite Atlas · str:srlaznruo6.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
5.6036 5.5874 7.9016 90 90.051 90
6
Ru 1 2a 0 0 0   # Ru
Zn 1 2b 0 0 0.5   # Zn
Sr 1 4e -0.0034 0.4746 0.752   # Sr/La, occupancy 0.5/0.5
O 1 4e -0.268 0.220 -0.0294   # O1
O 2 4e -0.792 0.280 0.0371   # O2
O 3 4e 0.0666 0.0063 0.753   # O3
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Refinement

software method variant Rp Rwp Rexp RBragg χ² parameters
FullProf symmetry-mode all-modes 3.32 4.55 5.45 3.48

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 0.06(1)
GM3+ (0,0,0) 1 I4/mmm 0.04(2)
GM4+ (0,0,0) 1 C2/m 1.055(3) primary octahedral rotation about the monoclinic b axis (pseudo-cubic [110])
GM5+ (0,0,0) 4 C2/m 0.15(2)
X2+ (0,1,0) 1 P 42 / m n m 0.000(7)
X3+ (0,1,0) 1 P4/mnc 0.670(5) primary octahedral rotation about c
X5+ (0,1,0) 3 Pnnm 0.306(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 2.050(9) 2.1105 11.467(2)
RuO6 mean 1.971(9) 1.9675 10.195(3)

Bond lengths

bond length (Å)
M-O1(×2) 2.048(6)
M-O2(×2) 2.069(6)
M-O3(×2) 2.034(9)
Ru-O1(×2) 1.954(6)
Ru-O2(×2) 1.972(6)
Ru-O3(×2) 1.985(9)
O1-M-O2 93.8(2)

Bond angles

angle value (°)
O1-M-O3 91.0(2)
O2-M-O3 90.3(2)
O1-Ru-O2 88.3(2)
O1-Ru-O3 91.0(2)
O2-Ru-O3 91.2(2)
M-O1-Ru 162.8(2)
M-O2-Ru 156.6(2)
M-O3-Ru 158.5(1)

Bond-valence sums

cation BVS
M 2.36(2)
Ru 4.96(4)

Transitions involving this phase

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

Evidence