Materials Data on LiTiCoF6 by Materials Project

Abstract

LiTiCoF6 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 CoF6 octahedra, corners with six equivalent TiF6 octahedra, and edges with two equivalent CoF6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. Ti4+ is bonded to six F1- atoms to form TiF6 octahedra that share corners with four equivalent CoF6 octahedra, corners with six equivalent LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There is four shorter (1.93 Å) and two longer (1.97 Å) Ti–F bond length. There are two inequivalent Co1+ sites. In the first Co1+ site, Co1+ is bonded to six equivalent F1- atoms to form CoF6 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 Co–F bond lengths are 2.15 Å. In the second Co1+ site, Co1+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with six equivalent TiF6 octahedra and edges with three equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Co–F bond lengths are 2.12 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Co1+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one Co1+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Co1+ atom.