Materials Data on LiTiNiF6 by Materials Project

Abstract

LiTiNiF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with six equivalent TiF6 octahedra, and edges with two equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Li–F bond distances ranging from 2.01–2.15 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent NiF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one NiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–F bond distances ranging from 1.96–2.03 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to six equivalent F1- atoms to form NiF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ni–F bond lengths are 2.02 Å. In the second Ni1+ site, Ni1+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with six equivalent TiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are three shorter (2.01 Å) and three longer (2.04 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Ni1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Ni1+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one Ni1+ atom.