Crystallography Open Database

Information card for entry 4307991

Preview

Coordinates	4307991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi P2 Se6 Tl
Calculated formula	Bi P2 Se6 Tl
Title of publication	Wide Compositional and Structural Diversity in the System Tl/Bi/P/Q (Q = S, Se) and Observation of Vicinal P-Tl J Coupling in the Solid State
Authors of publication	Matthew A. Gave; Christos D. Malliakas; David P. Weliky; Mercouri G. Kanatzidis
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	3632 - 3644
a	12.539 ± 0.003 Å
b	7.499 ± 0.0018 Å
c	12.248 ± 0.003 Å
α	90°
β	113.731 ± 0.004°
γ	90°
Cell volume	1054.3 ± 0.4 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
179117 (current)	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 4/30/79.	4307991.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307991.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307991.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307991.cif