Crystallography Open Database

Information card for entry 7018931

Preview

Coordinates	7018931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Ga2 S6 Si
Calculated formula	Ba Ga2.01 S6 Si0.99
Title of publication	BaGa(2)MQ(6) (M = Si, Ge; Q = S, Se): a new series of promising IR nonlinear optical materials.
Authors of publication	Yin, Wenlong; Feng, Kai; He, Ran; Mei, Dajiang; Lin, Zheshuai; Yao, Jiyong; Wu, Yicheng
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	18
Pages of publication	5653 - 5661
a	9.5544 ± 0.0002 Å
b	9.5544 ± 0.0002 Å
c	8.6498 ± 0.0004 Å
α	90°
β	90°
γ	120°
Cell volume	683.82 ± 0.04 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.0144
Residual factor for significantly intense reflections	0.0144
Weighted residual factors for significantly intense reflections	0.0313
Weighted residual factors for all reflections included in the refinement	0.0313
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179893 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/89.	7018931.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7018931.cif
55998	2012-05-08	cif/ Adding structures of 7018929, 7018930, 7018931, 7018932 via cif-deposit CGI script.	7018931.cif