Materials Data on Fe4O5F3 by Materials Project

Abstract

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is one shorter (1.92 Å) and two longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.07 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 equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are one shorter (1.99 Å) and four longer (2.01 Å) Fe–O bond lengths. The Fe–F bond length is 2.31 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 FeO3F3 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Fe–O bond lengths are 1.91 Å. There are one shorter (2.17 Å) and one longer (2.27 Å) Fe–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.