Materials Data on LiFe2OF5 by Materials Project

Abstract

LiFe2OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Li–O bond length is 2.02 Å. There are a spread of Li–F bond distances ranging from 2.08–2.10 Å. In the second Li1+ site, Li1+ is bonded to one O2- and five F1- atoms to form LiOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Li–O bond length is 2.02 Å. There are three shorter (2.08 Å) and two longer (2.11 Å) Li–F bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Fe–O bond length is 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with four equivalent LiOF5 octahedra, corners with four equivalent FeOF5 octahedra, an edgeedge with one LiOF5 octahedra, and an edgeedge with one FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. The Fe–O bond length is 1.88 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the fourth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Fe3+ atoms.