Crystallography Open Database

Information card for entry 7701046

Preview

Coordinates	7701046.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Ge O S2
Calculated formula	Ba Ge O S2
Title of publication	Synthesis, crystal structures and optical properties of noncentrosymmetric oxysulfides AeGeS<sub>2</sub>O (Ae = Sr, Ba).
Authors of publication	Zhang, Xian; Xiao, Yi; Wang, Ruiqi; Fu, Pengxiang; Zheng, Chong; Huang, Fuqiang
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2019
Journal volume	48
Journal issue	39
Pages of publication	14662 - 14668
a	4.84411 ± 0.00012 Å
b	8.41328 ± 0.00019 Å
c	12.0451 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	490.9 ± 0.02 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.012
Residual factor for significantly intense reflections	0.012
Weighted residual factors for significantly intense reflections	0.0264
Weighted residual factors for all reflections included in the refinement	0.0264
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
224054 (current)	2019-11-07	cif/ Updating files of 7701046, 7701047 Original log message: Adding full bibliography for 7701046--7701047.cif.	7701046.cif
218027	2019-09-06	cif/ Adding structures of 7701046, 7701047 via cif-deposit CGI script.	7701046.cif