Materials Data on LiZnInF6 by Materials Project

Abstract

LiZnInF6 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 InF6 octahedra, corners with six equivalent ZnF6 octahedra, and edges with two equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–F bond distances ranging from 2.03–2.19 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent InF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one InF6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Zn–F bond distances ranging from 2.05–2.12 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six equivalent F1- atoms to form InF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent ZnF6 octahedra. The corner-sharing octahedral tilt angles are 57°. All In–F bond lengths are 2.11 Å. In the second In3+ site, In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with six equivalent ZnF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All In–F bond lengths are 2.11 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one In3+ atom.