Materials Data on Fe3(O2F)2 by Materials Project

Abstract

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first 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 42–58°. There is two shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.11 Å) and one longer (2.13 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.13 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are four shorter (1.98 Å) and two longer (2.15 Å) Fe–O bond lengths. There are three 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 distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.