SrLaMgRuO₆ · P2₁/n · 300 K

status published · visibility public · id str:srlamgruo6.p21n.300k.iturbe2012

Material

SrLaMgRuO₆

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)
5.583(1)	5.555(1)	7.871(3)	90	90.04(7)	90	244.1(1)

Atoms

label	element	Wyckoff	x	y	z	occ.	Biso (Ų)
Ru	Ru	2a	0	0	0	1	0.5(1)
Mg	Mg	2b	0	0	0.5	1	0.5(1)
Sr/La	Sr	4e	-0.001(5)	0.487(4)	0.757(7)	0.5/0.5	1.0(2)
O1	O	4e	-0.285(7)	0.216(7)	-0.027(5)	1	1.2(1)
O2	O	4e	-0.758(7)	0.252(7)	0.021(5)	1	1.2(1)
O3	O	4e	0.068(5)	0.003(6)	0.746(7)	1	1.2(1)

Structure for calculations

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

# Perovskite Atlas · str:srlamgruo6.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
5.583 5.555 7.871 90 90.04 90
6
Ru 1 2a 0 0 0   # Ru
Mg 1 2b 0 0 0.5   # Mg
Sr 1 4e -0.001 0.487 0.757   # Sr/La, occupancy 0.5/0.5
O 1 4e -0.285 0.216 -0.027   # O1
O 2 4e -0.758 0.252 0.021   # O2
O 3 4e 0.068 0.003 0.746   # O3

Refinement

software	method	variant	Rp	Rwp	Rexp	RBragg	χ²	parameters
FullProf	symmetry-mode	all-modes	3.77	4.85	13.01	9.8

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	0.1(1)
GM3+	(0,0,0)		1	I4/mmm	0.1(1)
GM4+	(0,0,0)		1	C2/m	0.91(4)	primary	octahedral rotation about the monoclinic b axis (pseudo-cubic [110])
GM5+	(0,0,0)		4	C2/m	0.4(1)
X2+	(0,1,0)		1	P 42 / m n m	0.04(7)
X3+	(0,1,0)		1	P4/mnc	0.44(4)	primary	octahedral rotation about c
X5+	(0,1,0)		3	Pnnm	0.17(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	1.99(6)	2.0995	10.42(6)
RuO6	mean	2.00(6)	1.9675	10.51(5)

Bond lengths

bond	length (Å)
M-O1(×2)	1.99(4)
M-O2(×2)	2.00(4)
M-O3(×2)	1.97(6)
Ru-O1(×2)	2.00(4)
Ru-O2(×2)	1.95(4)
Ru-O3(×2)	2.04(6)
O1-M-O2	84.1(5)

Bond angles

angle	value (°)
O1-M-O3	91.0(5)
O2-M-O3	87.1(5)
O1-Ru-O2	97.4(5)
O1-Ru-O3	92.3(5)
O2-Ru-O3	87.0(5)
M-O1-Ru	160.1(6)
M-O2-Ru	170.1(7)
M-O3-Ru	158.1(4)

Bond-valence sums

cation	BVS
M	2.7(1)
Ru	4.6(2)

Transitions involving this phase

• P2₁/n → R3 at 570 K, discontinuous

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

Evidence

• doc:thesis-03 · table 7.2 · OCR line 1517 · thesis-only