Crystallography Open Database

Information card for entry 1554055

Preview

Coordinates	1554055.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(DEC)2:LiPF6
Formula	C5 H10 F3 Li0.5 O3 P0.5
Calculated formula	C5 H10 F3 Li0.5 O3 P0.5
Title of publication	Solvate Structures and Computational/Spectroscopic Characterization of LiPF6 Electrolytes
Authors of publication	Han, Sang-Don; Yun, Sung-Hyun; Borodin, Oleg; Seo, Daniel M.; Sommer, Roger D.; Young, Victor G.; Henderson, Wesley A.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	16
Pages of publication	8492
a	9.5125 ± 0.0006 Å
b	21.8997 ± 0.0013 Å
c	8.5903 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1789.5 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.2273
Weighted residual factors for all reflections included in the refinement	0.2381
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
236506 (current)	2019-11-24	cif/ Adding structures of 1554054, 1554055 via cif-deposit CGI script.	1554055.cif