Crystallography Open Database

Information card for entry 7707020

Preview

Coordinates	7707020.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba4 F3 Ga S4
Calculated formula	Ba4 F3 Ga S4
Title of publication	Synthesis, characterization and theoretical investigation of a new chalcohalide, Ba<sub>4</sub>GaS<sub>4</sub>F<sub>3</sub>.
Authors of publication	Gao, Hongbo; Chen, Ruijiao; Zhang, Kewang; Abudurusuli, Ailijiang; Lai, Kangrong; Li, Junjie
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	18
Pages of publication	6315 - 6320
a	16.628 ± 0.005 Å
b	16.628 ± 0.005 Å
c	17.139 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	4739 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0291
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0385
Weighted residual factors for all reflections included in the refinement	0.0409
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
266087 (current)	2021-06-05	cif/ Updating files of 7707020 Original log message: Adding full bibliography for 7707020.cif.	7707020.cif
263425	2021-03-30	cif/ Adding structures of 7707020 via cif-deposit CGI script.	7707020.cif