Materials Data on LiFe2O2F3 by Materials Project

Abstract

LiFe2O2F3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four F1- atoms. Both Li–O bond lengths are 2.60 Å. There are two shorter (1.80 Å) and two longer (2.44 Å) Li–F bond lengths. Fe3+ is bonded to three equivalent O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. O2- is bonded in a 4-coordinate geometry to one Li1+ and three equivalent Fe3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Fe3+ atoms.