Materials Data on LiFeF4 by Materials Project

Abstract

LiFeF4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.88–2.00 Å. Fe3+ is bonded to five F1- atoms to form distorted FeF5 trigonal bipyramids that share corners with five equivalent LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 1.85–2.07 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom.