Materials Data on Fe3OF5 by Materials Project

Abstract

Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ 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 41–56°. There are a spread of Fe–F bond distances ranging from 2.05–2.16 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There is one shorter (1.86 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.29 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.08 Å. In the fifth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. The Fe–O bond length is 2.09 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the sixth Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.12–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.33+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.