Crystallography Open Database

Information card for entry 1571333

Preview

Coordinates	1571333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ca Ga6 Mg6 Se16
Calculated formula	Ca Ga6 Mg6 Se16
Title of publication	Wide band gap selenide infrared nonlinear optical materials A<sup>II</sup>Mg<sub>6</sub>Ga<sub>6</sub>Se<sub>16</sub> with strong SHG responses and high laser-induced damage thresholds.
Authors of publication	Wang, Linan; Chu, Dongdong; Yang, Zhihua; Li, Junjie; Pan, Shilie
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	17
Pages of publication	6577 - 6582
a	17.5327 ± 0.0003 Å
b	17.5327 ± 0.0003 Å
c	7.7603 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	2065.89 ± 0.07 Å³
Cell temperature	273.15 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	4
Space group number	174
Hermann-Mauguin space group symbol	P -6
Hall space group symbol	P -6
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1089
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
291559 (current)	2024-05-05	cif/ Updating files of 1571332, 1571333, 1571334 Original log message: Adding full bibliography for 1571332--1571334.cif.	1571333.cif
290735	2024-04-03	cif/ Adding structures of 1571332, 1571333, 1571334 via cif-deposit CGI script.	1571333.cif