Crystallography Open Database

Information card for entry 7036958

Preview

Coordinates	7036958.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Ge S3
Calculated formula	Ba Ge S3
Title of publication	An investigation of new infrared nonlinear optical material: BaCdSnSe4, and three new related centrosymmetric compounds: Ba2SnSe4, Mg2GeSe4, and Ba2Ge2S6.
Authors of publication	Wu, Kui; Su, Xin; Yang, Zhihua; Pan, Shilie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2015
Journal volume	44
Journal issue	46
Pages of publication	19856 - 19864
a	15.372 ± 0.006 Å
b	5.7611 ± 0.0017 Å
c	13.42 ± 0.004 Å
α	90°
β	115.72 ± 0.02°
γ	90°
Cell volume	1070.7 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0544
Weighted residual factors for all reflections included in the refinement	0.0606
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
171118 (current)	2015-12-09	cif/ Updating files of 7036957, 7036958, 7036959, 7036960 Original log message: Adding full bibliography for 7036957--7036960.cif.	7036958.cif
169854	2015-10-29	cif/ Adding structures of 7036957, 7036958, 7036959, 7036960 via cif-deposit CGI script.	7036958.cif