Crystallography Open Database

Information card for entry 4335444

Preview

Coordinates	4335444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Mo3 S4
Calculated formula	Mo3 S4
SMILES	[Mo+3].[Mo+3].[Mo+2].[S-2].[S-2].[S-2].[S-2]
Title of publication	New Polymorph of Mo3S4 Prepared using a High-pressure Synthesis Technique: Crystal Structure, Electronic Property, and Band Calculation
Authors of publication	Hiroshi Fukuoka; Kumi Masuoka; Teruhiko Hanaoka; Kei Inumaru
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	7918 - 7922
a	6.364 ± 0.002 Å
b	6.608 ± 0.002 Å
c	6.809 ± 0.002 Å
α	103.899 ± 0.003°
β	117.753 ± 0.003°
γ	103.958 ± 0.003°
Cell volume	224.25 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0224
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0585
Weighted residual factors for all reflections included in the refinement	0.0589
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
179457 (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 4/33/54.	4335444.cif
101373	2014-02-13	cif/ Adding structures of 4335444 via cif-deposit CGI script.	4335444.cif