Materials Data on SrLiNiF6 by Materials Project

Abstract

LiSrNiF6 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 SrF6 octahedra and edges with three equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Li–F bond lengths are 2.06 Å. Sr2+ is bonded to six equivalent F1- atoms to form SrF6 octahedra that share corners with six equivalent LiF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. All Sr–F bond lengths are 2.45 Å. Ni3+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent SrF6 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 Sr2+, and one Ni3+ atom.