Refined crystal structure of SrNdFeRuO6 at 300 K, Pbnm

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id str:srndferuo6.pbnm.300k.iturbe2012 · correct true · measurands unit cell, atomic coordinates, displacement parameters

Open in the atlas Download fer JSON

State

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Results

Unit cell · Cell parameters, space group Pbnm (No. 62)

quantity	symbol	value	u (standard)	unit
a	a	5.5357	0.0002	Å
b	b	5.5432	0.0002	Å
c	c	7.8257	0.0003	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90	0	°	not reported
gamma	\gamma	90	0	°	not reported

Cell volume

quantity	symbol	value	u (standard)	unit
V	V	240.13	0.01	Å³

Atom Sr/Ln (Sr, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Sr/Ln)

quantity	symbol	value	u (standard)	unit
x	x	0.0023	0.0007
y	y	-0.0294	0.0003
z	z	0.25	0		not reported
B_iso	B_{\mathrm{iso}}	0.24	0.02	Å²

Atom Fe/Ru (Fe, Wyckoff 4a) · Fractional coordinates and isotropic displacement; occupancy 0.5/0.5 (Fe/Ru); B_iso fixed

quantity	symbol	value	unit
x	x	0		not reported
y	y	0.5		not reported
z	z	0		not reported
B_iso	B_{\mathrm{iso}}	0.5	Å²	not reported

Atom O1 (O, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	-0.0837	0.0005
y	y	0.5089	0.0006
z	z	0.25	0		not reported
B_iso	B_{\mathrm{iso}}	0.67	0.02	Å²

Atom O2 (O, Wyckoff 8d) · Fractional coordinates and isotropic displacement; occupancy 1

quantity	symbol	value	u (standard)	unit
x	x	0.7229	0.0004
y	y	0.2790	0.0004
z	z	0.5298	0.0003
B_iso	B_{\mathrm{iso}}	0.67	0.02	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	unit
r_p	R_p	4.7	%	not reported
r_wp	R_{wp}	6.31	%	not reported
r_exp	R_{exp}	2.29	%	not reported
r_bragg	R_{Bragg}	7.49	%	not reported

Source

Rietveld refinement (FullProf, symmetry-mode) · model: Least-squares Rietveld refinement of the powder pattern; symmetry-mode parametrisation where method = symmetry-mode; variant all-modes

Influence quantities

Temperature · Temperature of the measurement as reported (uncertainty not reported)

quantity	symbol	value	u (standard)	unit
Temperature	T	300	0	K	not reported

Input quantities

dat:srndferuo6.iturbe2012.npd.rt · NPD pattern of mat:srndferuo6 at 300 K on SPODI neutron powder diffractometer (FRM II, Garching)

id dat:srndferuo6.iturbe2012.npd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

SPODI neutron powder diffractometer · model: powder diffraction

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Dataset stub. Generated from atlas records at git 98609f0.

Changelog

timestamp	user	description
2026-09-30T05:59:03+00:00	perovskite-atlas/fer_export.py	Refined structure. Generated from atlas records at git 98609f0.

Atlas extension

record str:srndferuo6.pbnm.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 1794 · table 9.1 · status thesis-only · cell {‘col’: ‘SrNdFeRuO6’}