Materials Data on Fe5(O4F)2 by Materials Project

Abstract

Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first 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 50–52°. There is two shorter (1.92 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.03 Å. In the second 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. The Fe–F bond length is 2.11 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 FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is two shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. The Fe–F bond length is 2.08 Å. There are four 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 distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.