Crystallography Open Database

Information card for entry 4336311

Preview

Structure parameters

Formula	Ba3 Br Ga S4
Calculated formula	Ba3 Br Ga S4
SMILES	[Br-].[Ba+2].[Ba+2].[Ba+2].[S-][Ga]([S-])([S-])[S-]
Title of publication	Five New Chalcohalides, Ba3GaS4X (X = Cl, Br), Ba3MSe4Cl (M = Ga, In), and Ba7In2Se6F8: Syntheses, Crystal Structures, and Optical Properties
Authors of publication	Kai Feng; Wenlong Yin; Zuohong Lin; Jiyong Yao; Yicheng Wu
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	11503 - 11508
a	12.3105 ± 0.0004 Å
b	9.4931 ± 0.0004 Å
c	8.4906 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	992.25 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0496
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1047
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336311.cif
179466	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 4/33/63.	4336311.cif
102289	2014-02-19	cif/ Adding structures of 4336311 via cif-deposit CGI script.	4336311.cif