Materials Data on LiFe2F5 by Materials Project

Abstract

LiFe2F5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with four equivalent FeF5 trigonal bipyramids. There are a spread of Li–F bond distances ranging from 1.84–1.90 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Fe–F bond distances ranging from 2.00–2.16 Å. In the second Fe2+ site, Fe2+ is bonded to five F1- atoms to form FeF5 trigonal bipyramids that share corners with four equivalent LiF4 tetrahedra and an edgeedge with one FeF5 trigonal bipyramid. There are a spread of Fe–F bond distances ranging from 2.01–2.16 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe2+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent Fe2+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe2+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe2+ atoms.