Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.99–2.02 Å. In the second Li1+ site, Li1+ is bonded in a square co-planar geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.86–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form distorted edge-sharing FeF6 octahedra. There are a spread of Fe–F bond distances ranging from 1.86–2.11 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Fe3+ atom. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms.