Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.99 Å. There are three shorter (2.11 Å) and two longer (2.15 Å) Fe–F bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–F bond distances ranging from 2.03–2.11 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Fe–O bond lengths are 1.89 Å. All Fe–F bond lengths are 2.10 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.12 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms.