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

SrPrNiRuO6 · P21/n · 300 K

SrPrNiRuO6 · P21/n · 300 K

status published · visibility public · id str:srprniruo6.p21n.300k.iturbe2012

Material
SrPrNiRuO6
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)
5.54586(8) 5.54072(7) 7.82905(9) 90 90.081(1) 90 240.571(5)

Atoms

label element Wyckoff x y z occ. Biso (Ų)
Sr/Pr Sr 4e -0.003(1) 0.4728(5) 0.754(2) 0.5/0.5 (Sr/Pr) 0.63(4)
O1 O 4e -0.285(1) 0.212(1) -0.0374(8) 1 0.69(2)
O2 O 4e -0.784(2) 0.279(1) 0.0334(8) 1 0.69(2)
O3 O 4e 0.0649(7) 0.0125(6) 0.7541(8) 1 0.69(2)
Ni Ni 2b 0 0 0 1 0.15(1)

Structure for calculations

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

# Perovskite Atlas · str:srprniruo6.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
5.54586 5.54072 7.82905 90 90.081 90
5
Sr 1 4e -0.003 0.4728 0.754   # Sr/Pr, occupancy 0.5/0.5 (Sr/Pr)
O 1 4e -0.285 0.212 -0.0374   # O1
O 2 4e -0.784 0.279 0.0334   # O2
O 3 4e 0.0649 0.0125 0.7541   # O3
Ni 1 2b 0 0 0   # Ni
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Refinement

software method variant Rp Rwp Rexp RBragg χ² parameters
FullProf symmetry-mode all-modes 3.72 4.98 3.94 3.07 1.6

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 0.00(1)
GM3+ (0,0,0) 1 I4/mmm 0.03(1)
GM4+ (0,0,0) 1 C2/m 1.075(4) primary octahedral rotation about the monoclinic b axis (pseudo-cubic [110])
GM5+ (0,0,0) 4 C2/m 0.10(2)
X2+ (0,1,0) 1 P 42 / m n m 0.011(8)
X3+ (0,1,0) 1 P4/mnc 0.761(5) primary octahedral rotation about c
X5+ (0,1,0) 3 Pnnm 0.338(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 2.017(3) 2.0605 10.94(1)
RuO6 mean 1.974(3) 1.9675 10.24(2)

Bond lengths

bond length (Å)
Sr/Pr-O1 2.45(1)
Sr/Pr-O1 #2 2.69(1)
Sr/Pr-O1 #3 2.76(1)
Sr/Pr-O1 #4 3.25(1)
Sr/Pr-O2 2.47(1)
Sr/Pr-O2 #2 2.71(1)
Sr/Pr-O2 #3 2.73(1)
Sr/Pr-O2 #4 3.23(1)
Sr/Pr-O3 2.44(1)
Sr/Pr-O3 #2 2.58(1)
Sr/Pr-O3 #3 3.01(1)
Sr/Pr-O3 #4 3.12(1)
M-O1(×2) 2.015(7)
M-O2(×2) 2.013(7)
M-O3(×2) 2.022(6)
Ru-O1(×2) 1.990(7)
Ru-O2(×2) 1.972(7)
Ru-O3(×2) 1.960(6)

Bond angles

angle value (°)
O1-M-O2 89.9(2)
O1-M-O3 89.4(2)
O2-M-O3 90.6(2)
mean O-M-O 90.0(2)
O1-Ru-O2 92.3(2)
O1-Ru-O3 88.9(2)
O2-Ru-O3 89.4(2)
mean O-Ru-O 90.2(2)
M-O1-Ru 156.3(2)
M-02-Ru 159.3(2)
M-03-Ru 158.8(2)
mean M-O-Ru 158.1(2)

Transitions involving this phase

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

Evidence