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 equivalent F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.92 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 Å. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.09 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is four shorter (1.95 Å) and one longer (2.00 Å) Fe–O bond length. The Fe–F bond length is 2.25 Å. 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 trigonal planar geometry to three Fe atoms. F is bonded in a distorted T-shaped geometry to three Fe atoms.