Crystallography Open Database

Information card for entry 4126814

Preview

Coordinates	4126814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B15 K7.5 O30 Y2.5
Calculated formula	B15 K7.5 O30 Y2.5
Title of publication	Chemical Cosubstitution-Oriented Design of Rare-Earth Borates as Potential Ultraviolet Nonlinear Optical Materials.
Authors of publication	Mutailipu, Miriding; Xie, Zhiqing; Su, Xin; Zhang, Min; Wang, Ying; Yang, Zhihua; Janjua, Muhammad Ramzan Saeed Ashraf; Pan, Shilie
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
a	13.142 ± 0.002 Å
b	13.142 ± 0.002 Å
c	15.099 ± 0.005 Å
α	90°
β	90°
γ	120°
Cell volume	2258.4 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.0849
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.0162
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
278046 (current)	2022-09-21	cod/ Updated space group information using the 'cif_filter' program.	4126814.cif
204044	2017-12-08	cif/ Adding structures of 4126814 via cif-deposit CGI script.	4126814.cif