Crystallography Open Database

Information card for entry 1568158

Preview

Coordinates	1568158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba0.63 Cu1.83 K0.87 S0.9 Se1.1
Calculated formula	Ba0.634 Cu1.828 K0.866 S0.906 Se1.094
Title of publication	Discovery of chalcogenides structures and compositions using mixed fluxes
Authors of publication	Zhou, Xiuquan; Kolluru, Venkata Surya Chaitanya; Xu, Wenqian; Wang, Luqing; Chang, Tieyan; Chen, Yu-Sheng; Yu, Lei; Wen, Jianguo; Chan, Maria K. Y.; Chung, Duck Young; Kanatzidis, Mercouri G.
Journal of publication	Nature
Year of publication	2022
Journal volume	612
Journal issue	7938
Pages of publication	72 - 77
a	7.483 ± 0.0002 Å
b	16.0919 ± 0.0004 Å
c	4.1041 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	494.2 ± 0.02 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	0.41328 Å
Diffraction radiation type	Sychrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
279984 (current)	2022-12-21	cif/ Adding structures of 1568158 via cif-deposit CGI script.	1568158.cif