Materials Data on Fe4O5F3 by Materials Project

Abstract

Fe4O5F3 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm 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 distorted FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. The Fe–F bond length is 2.59 Å. In the second 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 equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–49°. All Fe–O bond lengths are 1.91 Å. There are one shorter (2.16 Å) and one longer (2.21 Å) Fe–F bond lengths. In the third Fe site, Fe is bonded to five O and one F atom to form distorted FeO5F octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are one shorter (1.98 Å) and four longer (2.02 Å) Fe–O bond lengths. The Fe–F bond length is 2.42 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 equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Fe–O bond lengths are 1.93 Å. There are one shorter (2.15 Å) and one longer (2.24 Å) Fe–F bond lengths. In the fifth 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 46–54°. There is one shorter (1.94 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 sixth 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 46–55°. 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 2.03–2.08 Å. There are six 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 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. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are six 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. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the fifth F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the sixth F site, F is bonded in a 2-coordinate geometry to three Fe atoms.