Crystallography Open Database

Information card for entry 1505727

Preview

Coordinates	1505727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B F4 Li
Calculated formula	B F4 Li
SMILES	[B](F)(F)(F)[F-].[Li+]
Title of publication	Anomalously large formula unit volume and its effect on the thermal behavior of LiBF4.
Authors of publication	Matsumoto, Kazuhiko; Hagiwara, Rika; Mazej, Zoran; Goreshnik, Evgeny; Zemva, Boris
Journal of publication	The journal of physical chemistry. B
Year of publication	2006
Journal volume	110
Journal issue	5
Pages of publication	2138 - 2141
a	4.892 ± 0.005 Å
b	4.892 ± 0.005 Å
c	11.002 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	228 ± 0.4 Å³
Cell temperature	200 K
Number of distinct elements	3
Space group number	152
Hermann-Mauguin space group symbol	P 31 2 1
Hall space group symbol	P 31 2"
Residual factor for all reflections	0.0413
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0882
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505727.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505727.cif
47683	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505727 via cif-deposit CGI script.	1505727.cif