Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with three equivalent LiF5 square pyramids and corners with three equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.23 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with six equivalent LiF5 square pyramids. There are a spread of Fe–F bond distances ranging from 1.85–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 1.82–2.06 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one Fe3+ atom. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom.