Crystallography Open Database

Information card for entry 1574430

Preview

Coordinates	1574430.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K13BaCl5In22Se38
Formula	Ba Cl5 In22 K13 Se38
Calculated formula	Ba Cl5 In22 K13 Se38
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	25.552 ± 0.005 Å
b	11.5176 ± 0.0003 Å
c	20.3164 ± 0.0019 Å
α	90°
β	125.12 ± 0.02°
γ	90°
Cell volume	4890.6 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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.	1574430.cif