Crystallography Open Database

Information card for entry 1568156

Preview

Coordinates	1568156.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba1.59 Cu1.92 K0.41 O1.86 Se2
Calculated formula	Ba1.632 Cu2 K0.368 O1.94 Se2
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	4.2047 ± 0.0006 Å
b	4.2047 ± 0.0006 Å
c	19.346 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	342.03 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	107
Hermann-Mauguin space group symbol	I 4 m m
Hall space group symbol	I 4 -2
Residual factor for all reflections	0.033
Residual factor for significantly intense reflections	0.0239
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0552
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
279982 (current)	2022-12-21	cif/ Adding structures of 1568156 via cif-deposit CGI script.	1568156.cif