Crystallography Open Database

Information card for entry 4339177

Preview

Coordinates	4339177.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi3 K3 P4 S16
Calculated formula	Bi3 K3 P4 S16
SMILES	[K+].S=P([S-])([S-])[S-].[Bi+3].[Bi+3].[S-]P(=S)([S-])[S-].[K+].[K+].[S-]P(=S)([S-])[S-].[Bi+3].S=P([S-])([S-])[S-]
Title of publication	New potassium bismuth thiophosphates including the modulated K(1.5)Bi(2.5)(PS4)(3).
Authors of publication	Gave, Matthew A.; Weliky, David P.; Kanatzidis, Mercouri G.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	11063 - 11074
a	21.0116 ± 0.0008 Å
b	21.0116 ± 0.0008 Å
c	13.3454 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5891.8 ± 0.5 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	130
Hermann-Mauguin space group symbol	P 4/n c c :2
Hall space group symbol	-P 4a 2ac
Residual factor for all reflections	0.122
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.2092
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
179494 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91.	4339177.cif
117179	2014-06-14	cif/ Adding structures of 4339177 via cif-deposit CGI script.	4339177.cif