Crystallography Open Database

Information card for entry 1568150

Preview

Coordinates	1568150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba1.89 Cu13.92 Na6 S12
Calculated formula	Ba1.893 Cu13.943 Na6 S12
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	7.1315 ± 0.0014 Å
b	12.365 ± 0.003 Å
c	14.892 ± 0.003 Å
α	90°
β	99.15 ± 0.03°
γ	90°
Cell volume	1296.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.1356
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	0.476
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
279976 (current)	2022-12-21	cif/ Adding structures of 1568150 via cif-deposit CGI script.	1568150.cif