Crystallography Open Database

Information card for entry 1561913

1561912 << 1561913 >> 1561914

Preview

Structure parameters

Formula	Ba2 Cl Cs S4 Sn
Calculated formula	Ba2 Cl Cs S4 Sn
Title of publication	Four new chalcohalides, NaBa2SnS4Cl, KBa2SnS4Cl, KBa2SnS4Br and CsBa2SnS4Cl: Syntheses, crystal structures and optical properties
Authors of publication	Li, Chao; Feng, Kai; Tu, Heng; Yao, Jiyong; Wu, Yicheng
Journal of publication	Journal of Solid State Chemistry
Year of publication	2015
Journal volume	227
Pages of publication	104 - 109
a	9.946 ± 0.002 Å
b	8.7928 ± 0.0018 Å
c	12.532 ± 0.003 Å
α	90°
β	90.75 ± 0.03°
γ	90°
Cell volume	1095.9 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.0473
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0845
Weighted residual factors for all reflections included in the refinement	0.0885
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1561913.cif
264303	2021-04-19	cif/ Adding structures of 1561910, 1561911, 1561912, 1561913 via cif-deposit CGI script.	1561913.cif