Crystallography Open Database

Information card for entry 1563693

Preview

Coordinates	1563693.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	KYGeS4
Formula	Ge K S4 Y
Calculated formula	Ge K S4 Y
Title of publication	Breaking through the “3.0 eV wall” of energy band gap in mid-infrared nonlinear optical rare earth chalcogenides by charge-transfer engineering
Authors of publication	Mei, Dajiang; Cao, Wangzhu; Wang, Naizheng; Jiang, Xingxing; Zhao, Jun; Wang, Weikang; Dang, Junhui; Zhang, Shiyan; Wu, Yuandong; Rao, Pinhua; Lin, Zheshuai
Journal of publication	Materials Horizons
Year of publication	2021
Journal volume	8
Journal issue	8
Pages of publication	2330 - 2334
a	6.428 ± 0.006 Å
b	6.641 ± 0.006 Å
c	8.612 ± 0.008 Å
α	90°
β	108.07 ± 0.02°
γ	90°
Cell volume	349.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0158
Residual factor for significantly intense reflections	0.0152
Weighted residual factors for significantly intense reflections	0.0339
Weighted residual factors for all reflections included in the refinement	0.0341
Goodness-of-fit parameter for all reflections included in the refinement	0.907
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
268968 (current)	2021-09-06	cif/ Updating files of 1563693 Original log message: Adding full bibliography for 1563693.cif.	1563693.cif
266675	2021-06-25	cif/ Adding structures of 1563693 via cif-deposit CGI script.	1563693.cif