Crystallography Open Database

Information card for entry 1574431

Preview

Coordinates	1574431.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K5BaClIn18Se30
Formula	Ba Cl In18 K5 Se30
Calculated formula	Ba1.0001 Cl In18 K5 Se30
Title of publication	Non-centrosymmetric Structures Designed Rationally by “Dimensionality Addition” Strategy toward Promising Nonlinear Optical Family [A-X][In-Se] (A = K/Ba, Rb/Ba; X = Cl, Br)
Authors of publication	Pei, Shao-Min; Wu, Fan; Zhang, Ming-Shu; Chen, Wen-Fa; Jiang, Xiao-Ming; Liu, Bin-Wen; Guo, Guo-Cong
Journal of publication	Materials Horizons
Year of publication	2025
a	14.0037 ± 0.0003 Å
b	14.0037 ± 0.0003 Å
c	19.6844 ± 0.0009 Å
α	90°
β	90°
γ	120°
Cell volume	3343.02 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	185
Hermann-Mauguin space group symbol	P 63 c m
Hall space group symbol	P 6c -2
Residual factor for all reflections	0.0205
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.0345
Weighted residual factors for all reflections included in the refinement	0.0351
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
299343 (current)	2025-04-22	cif/ Adding structures of 1574428, 1574429, 1574430, 1574431, 1574432, 1574433 via cif-deposit CGI script.	1574431.cif