Materials Data on Fe3O5F by Materials Project

Abstract

Fe3O5F is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.84–1.90 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–O bond distances ranging from 1.89–1.93 Å. The Fe–F bond length is 2.13 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 2.05 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted T-shaped geometry to three Fe atoms.