Materials Data on LiFe3O3F4 by Materials Project

Abstract

LiFe3O3F4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 trigonal pyramids that share corners with six equivalent FeO3F2 trigonal bipyramids. There is three shorter (1.79 Å) and one longer (1.85 Å) Li–F bond length. Fe3+ is bonded to three equivalent O2- and two F1- atoms to form distorted FeO3F2 trigonal bipyramids that share corners with four equivalent FeO3F2 trigonal bipyramids, corners with two equivalent LiF4 trigonal pyramids, and edges with two equivalent FeO3F2 trigonal bipyramids. There is one shorter (1.97 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (1.86 Å) and one longer (2.14 Å) Fe–F bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Fe3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Fe3+ atoms.