Materials Data on Fe4O7F by Materials Project

Abstract

Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first 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 48–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 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 FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.92 Å) and four longer (1.96 Å) Fe–O bond length. The Fe–F bond length is 2.10 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Fe–O bond lengths are 1.94 Å. The Fe–F bond length is 2.11 Å. In the fifth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (1.96 Å) and two longer (2.10 Å) Fe–O bond lengths. In the sixth 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 47–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. The Fe–F bond length is 2.08 Å. There are eight 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. 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 distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.