Materials Data on Li2FeF4 by Materials Project

Abstract

Li2FeF4 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.84 Å) Li–F bond length. Fe2+ is bonded to six F1- atoms to form edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 2.05–2.14 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe2+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms.