Crystallography Open Database

Information card for entry 1548109

Preview

Coordinates	1548109.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Barium Fluoride Orthoborate
Formula	B7.25 Ba12 F2.25 O21.75
Calculated formula	B7.195 Ba12 F2.513 O21.582
Title of publication	New fluoride borate with ‘anti-zeolite’ structure: A possible link to Ba 3 (BO 3 ) 2
Authors of publication	Rashchenko, Sergey V.; Bekker, Tatyana B.; Bakakin, Vladimir V.; Seryotkin, Yurii V.; Simonova, Ekaterina A.; Goryainov, Sergey V.
Journal of publication	Journal of Alloys and Compounds
Year of publication	2017
Journal volume	694
Pages of publication	1196
a	13.60119 ± 0.00016 Å
b	13.65014 ± 0.00016 Å
c	14.87279 ± 0.00015 Å
α	90°
β	90°
γ	90°
Cell volume	2761.25 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	55
Hermann-Mauguin space group symbol	P b a m
Hall space group symbol	-P 2 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.082
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203309 (current)	2017-11-18	cif/ Adding structures of 1548109 via cif-deposit CGI script.	1548109.cif