Materials Data on LiMnVF6 by Materials Project

Abstract

LiVMnF6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent VF6 octahedra and edges with three equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–F bond lengths are 2.05 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with six equivalent MnF6 octahedra and edges with three equivalent VF6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are three shorter (2.04 Å) and three longer (2.05 Å) Li–F bond lengths. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent LiF6 octahedra, corners with six equivalent MnF6 octahedra, and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of V–F bond distances ranging from 1.97–2.00 Å. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with six equivalent VF6 octahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mn–F bond distances ranging from 2.14–2.21 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 V3+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom.