Materials Data on LiFeF3 by Materials Project

Abstract

LiFeF3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.86–2.04 Å. Fe2+ is bonded to five F1- atoms to form a mixture of edge and corner-sharing FeF5 trigonal bipyramids. There are a spread of Fe–F bond distances ranging from 2.01–2.13 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe2+ atoms.