Crystallography Open Database

Information card for entry 4003704

Preview

Coordinates	4003704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ba F2 Mo2 O10 Se2
Calculated formula	Ba F2 Mo2 O10 Se2
Title of publication	Ba(MoO2F)2(QO3)2 (Q = Se, Te): Partial Fluorination of MoO6 Octahedra Enabling Two Polar Solids with Strong and Phase Matchable SHG Response
Authors of publication	Liang, Ming-Li; Ma, Yun-Xiang; Hu, Chun-Li; Kong, Fang; Mao, Jiang-Gao
Journal of publication	Chemistry of Materials
Year of publication	2020
Journal volume	32
Journal issue	22
Pages of publication	9688 - 9695
a	12.3556 ± 0.0012 Å
b	11.0024 ± 0.0011 Å
c	7.2861 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	990.48 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0394
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
259513 (current)	2020-12-04	cif/ Updating files of 4003704, 4003705 Original log message: Adding full bibliography for 4003704--4003705.cif.	4003704.cif
258772	2020-11-06	cif/ Adding structures of 4003704, 4003705 via cif-deposit CGI script.	4003704.cif