Materials Data on LiCaVF6 by Materials Project

Abstract

LiCaVF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Li–F bond lengths are 2.06 Å. Ca2+ is bonded to six equivalent F1- atoms to form CaF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. All Ca–F bond lengths are 2.29 Å. V3+ is bonded to six equivalent F1- atoms to form VF6 octahedra that share corners with six equivalent CaF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedral tilt angles are 48°. All V–F bond lengths are 1.97 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one V3+ atom.