Materials Data on LiFe2OF3 by Materials Project

Abstract

LiFe2OF3 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three equivalent F1- atoms to form LiOF3 tetrahedra that share corners with twelve FeF6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. The Li–O bond length is 1.99 Å. All Li–F bond lengths are 1.98 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six FeF6 octahedra. Both Fe–O bond lengths are 2.00 Å. All Fe–F bond lengths are 2.27 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent F1- atoms to form FeF6 octahedra that share corners with six equivalent LiOF3 tetrahedra and edges with six equivalent FeO2F4 octahedra. All Fe–F bond lengths are 2.12 Å. O2- is bonded to one Li1+ and three equivalent Fe2+ atoms to form corner-sharing OLiFe3 tetrahedra. F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms.