Materials Data on LiTiFeF6 by Materials Project

Abstract

LiTiFeF6 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 FeF6 octahedra, corners with six equivalent TiF6 octahedra, and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Li–F bond distances ranging from 2.01–2.18 Å. Ti2+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent FeF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Ti–F bond distances ranging from 1.96–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiF6 octahedra and edges with three equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Fe–F bond lengths are 2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with six equivalent TiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are three shorter (2.08 Å) and three longer (2.11 Å) Fe–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 Ti2+, and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti2+, and one Fe3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Ti2+, and one Fe3+ atom.