Materials Data on Fe2OF3 by Materials Project

Abstract

Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. Both Fe–O bond lengths are 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the second 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 47–49°. There are two shorter (2.00 Å) and four longer (2.11 Å) Fe–F bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Fe–O bond lengths are 2.16 Å. All Fe–F bond lengths are 2.15 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 equivalent FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.25 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. There are four 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 distorted trigonal planar 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.