Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.17 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 43–57°. There are a spread of Fe–F bond distances ranging from 2.06–2.12 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 FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–57°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.20 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 41–57°. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.12 Å. In the sixth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.24 Å. In the seventh Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.25 Å. In the eighth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. The Fe–O bond length is 1.83 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.14 Å. 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 fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 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 trigonal planar 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 distorted 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. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.25+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms.