Crystallography Open Database

Information card for entry 4004052

Preview

Coordinates	4004052.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K4CdGa9S16Cl
Formula	Cd Cl Ga9 K4 S16
Calculated formula	Cd Cl Ga9 K4 S16
Title of publication	Superior Infrared Nonlinear Optical Performance Achieved by Synergetic Functional Motif and Vacancy Site Modulations
Authors of publication	Pei, Shao-Min; Liu, Bin-Wen; Jiang, Xiao-Ming; Zou, Ya-Qian; Chen, Wen-Fa; Yan, Qiu-Nan; Guo, Guo-Cong
Journal of publication	Chemistry of Materials
Year of publication	2021
Journal volume	33
Journal issue	22
Pages of publication	8831 - 8837
a	8.4328 ± 0.0002 Å
b	9.8807 ± 0.0002 Å
c	9.9005 ± 0.0002 Å
α	68.215 ± 0.002°
β	74.887 ± 0.002°
γ	84.956 ± 0.002°
Cell volume	739.49 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.041
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
271065 (current)	2021-12-04	cif/ Adding structures of 4004052 via cif-deposit CGI script.	4004052.cif