Materials Data on LiFeF6 by Materials Project
LiFeF6 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra and an edgeedge with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Li–F bond distances ranging from 2.05–2.12 Å. Fe is bonded to six F atoms to form FeF6 octahedra that share corners with four equivalent LiF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. All Fe–F bond lengths are 1.79 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom. In the second F site, F is bonded in a water-like geometry to one Li and one Fe atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Li and one Fe atom.