Crystallography Open Database

Information card for entry 3000100

Preview

Coordinates	3000100.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B2 Ba O4
Calculated formula	B2 Ba O4
Title of publication	Borates‒Crystal Structures of Prospective Nonlinear Optical Materials: High Anisotropy of the Thermal Expansion Caused by Anharmonic Atomic Vibrations
Authors of publication	Bubnova, Rimma; Volkov, Sergey; Barbara Albert; Filatov, Stanislav
Journal of publication	Crystals
Year of publication	2017
Journal volume	7
Journal issue	3
Pages of publication	93
a	12.5806 ± 0.0014 Å
b	12.5806 ± 0.0014 Å
c	12.7947 ± 0.0018 Å
α	90°
β	90°
γ	120°
Cell volume	1753.7 ± 0.4 Å³
Cell temperature	323 K
Ambient diffraction temperature	323 K
Number of distinct elements	3
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0296
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0382
Weighted residual factors for all reflections included in the refinement	0.0383
Goodness-of-fit parameter for significantly intense reflections	3.3
Goodness-of-fit parameter for all reflections included in the refinement	3.28
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
265307 (current)	2021-05-18	cif/3/ Released structures 3000098-3000122 into public domain as published material.	3000100.cif
191803	2017-02-06	cif/ Adding structures of 3000100 via cif-deposit CGI script.	3000100.cif