Materials Data on Fe5O7F3 by Materials Project

Abstract

Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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 FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are one shorter (2.10 Å) and one longer (2.17 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is four shorter (1.96 Å) and one longer (1.98 Å) Fe–O bond length. The Fe–F bond length is 2.16 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is two shorter (1.93 Å) and two longer (2.02 Å) Fe–O bond length. Both Fe–F bond lengths are 2.11 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. Both Fe–F bond lengths are 2.06 Å. In the fifth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.92 Å) and two longer (2.00 Å) Fe–O bond length. Both Fe–F bond lengths are 2.04 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. There are one shorter (2.07 Å) and one longer (2.14 Å) Fe–F bond lengths. There are eight 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 distorted trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are three 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.