Crystallography Open Database

Information card for entry 7719293

7719292 << 7719293 >> 7719294

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Coordinates	7719293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba Cl K2 Nb S4
Calculated formula	Ba Cl K2 Nb S4
Title of publication	Mixed-anion chalcogenide-halide semiconductors A<sub>2</sub>BaTaS<sub>4</sub>Cl (A = K, Rb, Cs) and K<sub>2</sub>BaNbS<sub>4</sub>Cl.
Authors of publication	Ie, Thomas S.; Nathan, Siddhartha S.; Rondinelli, James M.; Kanatzidis, Mercouri G.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2025
Journal volume	54
Journal issue	36
Pages of publication	13588 - 13597
a	8.38 ± 0.0002 Å
b	8.38 ± 0.0002 Å
c	14.1605 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	994.41 ± 0.04 Å³
Cell temperature	278.5 ± 0.7 K
Ambient diffraction temperature	278.5 ± 0.7 K
Number of distinct elements	5
Space group number	140
Hermann-Mauguin space group symbol	I 4/m c m
Hall space group symbol	-I 4 2c
Residual factor for all reflections	0.0155
Residual factor for significantly intense reflections	0.0139
Weighted residual factors for significantly intense reflections	0.0306
Weighted residual factors for all reflections included in the refinement	0.0311
Goodness-of-fit parameter for all reflections included in the refinement	1.152
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302646 (current)	2025-10-06	cif/ Updating files of 7719288, 7719289, 7719290, 7719291, 7719292, 7719293, 7719294 Original log message: Adding full bibliography for 7719288--7719294.cif.	7719293.cif
301872	2025-08-23	cif/ Adding structures of 7719288, 7719289, 7719290, 7719291, 7719292, 7719293, 7719294 via cif-deposit CGI script.	7719293.cif