Materials Data on Fe2OF3 by Materials Project

Abstract

Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.08 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.08 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Both Fe–O bond lengths are 2.17 Å. All Fe–F bond lengths are 2.14 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Fe–O bond length is 2.04 Å. There are four shorter (2.12 Å) and one longer (2.22 Å) Fe–F bond lengths. In the fifth Fe+2.50+ site, Fe+2.50+ 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 44–49°. There are two shorter (2.04 Å) and four longer (2.10 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+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms.