Materials Data on Li2FeF6 by Materials Project

Abstract

Li2FeF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. In the second Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. In the third Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. In the fourth Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Fe–F bond distances ranging from 1.87–1.95 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share edges with six LiF6 octahedra. There is four shorter (1.85 Å) and two longer (1.86 Å) Fe–F bond length. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom. In the second F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the third F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the fifth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the seventh F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the eighth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom.