Crystallography Open Database

Information card for entry 4306938

Preview

Coordinates	4306938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	O3 Te Tl2
Calculated formula	O3 Te Tl2
SMILES	[Tl+].[Tl+].[O-][Te](=O)[O-]
Title of publication	Phase Transition in Tl2TeO3: Influence and Origin of the Thallium Lone Pair Distortion
Authors of publication	Franziska Rieger; Anja-Verena Mudring
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	446 - 452
a	16.646 ± 0.002 Å
b	11.094 ± 0.002 Å
c	5.2417 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	968 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	50
Hermann-Mauguin space group symbol	P b a n :2
Hall space group symbol	-P 2ab 2b
Residual factor for all reflections	0.1866
Residual factor for significantly intense reflections	0.0913
Weighted residual factors for significantly intense reflections	0.1829
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	0.809
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
270822 (current)	2021-11-23	cif/4: Fixing Z values and formulae	4306938.cif
179107	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/69.	4306938.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306938.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306938.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306938.cif