Crystallography Open Database

Information card for entry 4003917

Preview

Coordinates	4003917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	Ce F2 I2 O6
Calculated formula	Ce F2 I2 O6
Title of publication	A New Anhydrous Polar Rare-Earth Iodate Fluoride, Ce(IO3)2F2, Exhibiting a Large Second-Harmonic-Generation Effect and Improved Overall Performance
Authors of publication	Zhang, Xiao-Han; Yang, Bing-Ping; Hu, Chun-Li; Chen, Jin; Huang, Qian-Ming; Mao, Jiang-Gao
Journal of publication	Chemistry of Materials
Year of publication	2021
Journal volume	33
Journal issue	8
Pages of publication	2894 - 2900
a	8.0451 ± 0.0008 Å
b	6.8485 ± 0.0005 Å
c	11.7325 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	646.42 ± 0.1 Å³
Cell temperature	100.01 ± 0.15 K
Ambient diffraction temperature	100.01 ± 0.15 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0306
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0632
Weighted residual factors for all reflections included in the refinement	0.0644
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation probe	x-ray
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
264803 (current)	2021-05-03	cif/ Adding structures of 4003917 via cif-deposit CGI script.	4003917.cif