Materials Data on Fe2O3F by Materials Project

Abstract

Fe2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two 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 47–51°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.42 Å. In the third Fe site, Fe is bonded to four equivalent O and two F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.95 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–F bond lengths. There are three 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 trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.