Materials Data on Fe6O7F5 by Materials Project

Abstract

Fe6O7F5 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. There are one shorter (2.19 Å) and one longer (2.23 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to five O and one F atom to form distorted FeO5F octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.98–2.02 Å. The Fe–F bond length is 2.56 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.15 Å) and one longer (2.23 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.98–2.06 Å. In the fifth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.11 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 FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.09 Å. There are seven 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. 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. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are five 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 T-shaped geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a 2-coordinate geometry to three Fe atoms.