Crystallography Open Database

Information card for entry 4119038

4119037 << 4119038 >> 4119039

Preview

Coordinates	4119038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ge K4 P4 S12
Calculated formula	Ge K4 P4 S12
SMILES	[Ge]12(SP(P(=S)([S-])S1)(=S)[S-])SP(=S)([S-])P(=S)([S-])S2.[K+].[K+].[K+].[K+]
Title of publication	Molecular Germanium Selenophosphate Salts: Phase-Change Properties and Strong Second Harmonic Generation
Authors of publication	Collin D. Morris; In Chung; Sungoh Park; Connor M. Harrison; Daniel J. Clark; Joon I. Jang; Mercouri G. Kanatzidis
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	20733 - 20744
a	12.1695 ± 0.0008 Å
b	7.8377 ± 0.0005 Å
c	23.1846 ± 0.0017 Å
α	90°
β	100.189 ± 0.006°
γ	90°
Cell volume	2176.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0639
Weighted residual factors for all reflections included in the refinement	0.0691
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
178961 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/90.	4119038.cif
76612	2013-03-20	cif/ Adding structures of 4119038 via cif-deposit CGI script.	4119038.cif