Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe+2.25+ sites. In the first 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 52–56°. There are a spread of Fe–F bond distances ranging from 2.00–2.18 Å. In the second 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 49–57°. There are a spread of Fe–F bond distances ranging from 1.98–2.17 Å. In the third 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 FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.21 Å. In the fourth 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 FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.19 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 equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.11 Å. In the sixth 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 equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. The Fe–O bond length is 1.82 Å. There are four shorter (2.06 Å) and one longer (2.08 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a 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 distorted T-shaped geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.