Crystallography Open Database

Information card for entry 4127957

Preview

Coordinates	4127957.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Bi2.72 K1.28 Mn1.28 S6
Calculated formula	Bi2.7196 K1.282 Mn1.2804 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	3.9521 ± 0.00014 Å
b	3.9521 ± 0.00014 Å
c	23.0937 ± 0.0016 Å
α	90°
β	90°
γ	120°
Cell volume	312.38 ± 0.03 Å³
Cell temperature	180 ± 0.02 K
Ambient diffraction temperature	180 ± 0.02 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	0.0266
Residual factor for significantly intense reflections	0.0238
Weighted residual factors for significantly intense reflections	0.0512
Weighted residual factors for all reflections included in the refinement	0.0519
Goodness-of-fit parameter for all reflections included in the refinement	1.269
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
221109 (current)	2019-11-02	cif/ Adding structures of 4127957 via cif-deposit CGI script.	4127957.cif