Crystallography Open Database

Information card for entry 1568149

Preview

Coordinates	1568149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba0.44 Cu2.02 Rb0.56 Se2
Calculated formula	Ba0.44 Cu2 Rb0.56 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	4.0442 ± 0.0006 Å
b	4.0442 ± 0.0006 Å
c	13.357 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	218.46 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	139
Hermann-Mauguin space group symbol	I 4/m m m
Hall space group symbol	-I 4 2
Residual factor for all reflections	0.0469
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	0.831
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
279975 (current)	2022-12-21	cif/ Adding structures of 1568149 via cif-deposit CGI script.	1568149.cif