Crystallography Open Database

Information card for entry 1574429

Preview

Coordinates	1574429.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Rb5BaClIn18Se30
Formula	Ba Cl In18 Rb5 Se30
Calculated formula	Ba1.0001 Cl In18 Rb5 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	14.0681 ± 0.0001 Å
b	14.0681 ± 0.0001 Å
c	19.7774 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	3389.77 ± 0.05 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	0.0179
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.0434
Weighted residual factors for all reflections included in the refinement	0.0436
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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.	1574429.cif