Materials Data on LiInF4 by Materials Project

Abstract

LiInF4 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent InF6 octahedra, an edgeedge with one InF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are four shorter (2.00 Å) and two longer (2.15 Å) Li–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with four equivalent InF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of In–F bond distances ranging from 2.05–2.17 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one In3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent In3+ atoms.