Materials Data on LiCaNiF6 by Materials Project

Abstract

LiCaNiF6 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 NiF6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Li–F bond lengths are 2.04 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 NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. All Ca–F bond lengths are 2.30 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 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 Ni–F bond lengths are 1.92 Å. F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ca2+, and one Ni3+ atom.