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 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 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.10 Å. 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 FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Fe–F bond distances ranging from 2.01–2.15 Å. In the third 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 48–58°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 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 FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.18 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 46–57°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.21 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 45–54°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.13 Å. In the seventh 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 39–58°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.23 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 1.85 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.20 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 distorted trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate 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 trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate 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 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 trigonal planar geometry to three Fe+2.25+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar 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.