Refined crystal structure of CaNd2CuTi2O9 at 300 K, Pbnm

Download

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id str:cand2cuti2o9.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	5.4557	0.0001	Å
b	b	5.5769	0.0001	Å
c	c	7.6594	0.0002	Å
alpha	\alpha	90	0	°	not reported
beta	\beta	90	0	°	not reported
gamma	\gamma	90	0	°	not reported

Atom Ca/Nd (Ca, Wyckoff 4c) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65

quantity	symbol	value	u (standard)	unit
x	x	-0.0079	0.0006
y	y	-0.0467	0.0004
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	0.70	0.06	Å²

Atom Cu/Ti (Cu, Wyckoff 4b) · Fractional coordinates and isotropic displacement; occupancy 0.35/0.65; B_iso fixed

quantity	symbol	value	unit
x	x	0.5		not reported
y	y	0		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	0.423	0.003
y	y	0.020	0.003
z	z	0.75	0		not reported
B_iso	B_{\mathrm{iso}}	1.5	0.3	Å²

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

quantity	symbol	value	u (standard)	unit
x	x	0.202	0.002
y	y	0.790	0.002
z	z	0.458	0.002
B_iso	B_{\mathrm{iso}}	1.5	0.3	Å²

Rietveld reliability factors · As reported; no uncertainties

quantity	symbol	value	u (standard)	unit
chi2	\chi^2	2.12	0		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:cand2cuti2o9.iturbe2012.npd.rt · NPD pattern of mat:cand2cuti2o9 at 300 K on D2B high-resolution neutron powder diffractometer (Institut Laue-Langevin, Grenoble)

id dat:cand2cuti2o9.iturbe2012.npd.rt · correct true · measurands diffraction pattern

Results

Empty (no results attached yet).

Source

D2B high-resolution 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:cand2cuti2o9.pbnm.300k.iturbe2012 · status published

doc doc:thesis-03 · md_line 2120 · table 10.2 · status thesis-only