Materials Data on Fe4O5F3 by Materials Project

Abstract

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is one shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.11 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 FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is two shorter (1.94 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 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 FeO3F3 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.00 Å. The Fe–F bond length is 2.39 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.94 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to two equivalent O and four F atoms to form FeO2F4 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (2.03 Å) and two longer (2.04 Å) Fe–F bond lengths. There are four 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. There are three inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.