Crystallography Open Database

Information card for entry 4127955

Preview

Coordinates	4127955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi2.72 Cs1.03 Mn1.28 S6
Calculated formula	Bi2.7204 Cs1.03 Mn1.2796 S6
Title of publication	K<sub> <i>x</i> </sub>[Bi<sub>4-<i>x</i></sub>Mn<sub> <i>x</i> </sub>S<sub>6</sub>], Design of a Highly Selective Ion Exchange Material and Direct Gap 2D Semiconductor.
Authors of publication	Wang, Ruiqi; Chen, Haijie; Xiao, Yi; Hadar, Ido; Bu, Kejun; Zhang, Xian; Pan, Jie; Gu, Yuhao; Guo, Zhongnan; Huang, Fuqiang; Kanatzidis, Mercouri G.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	42
Pages of publication	16903 - 16914
a	3.9548 ± 0.00012 Å
b	3.9548 ± 0.00012 Å
c	24.0993 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	326.43 ± 0.02 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	4
Space group number	194
Hermann-Mauguin space group symbol	P 63/m m c
Hall space group symbol	-P 6c 2c
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0828
Weighted residual factors for all reflections included in the refinement	0.0833
Goodness-of-fit parameter for all reflections included in the refinement	1.274
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
221107 (current)	2019-11-02	cif/ Adding structures of 4127955 via cif-deposit CGI script.	4127955.cif