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 47–57°. There are one shorter (2.10 Å) and one longer (2.13 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.15–2.17 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 43–50°. There is one shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.10 Å) Fe–F bond lengths. 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 45–54°. Both Fe–O bond lengths are 1.98 Å. There are two shorter (2.04 Å) and two longer (2.06 Å) Fe–F bond lengths. 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 43–57°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.11 Å. 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 46–55°. There are a spread of Fe–F bond distances ranging from 1.96–2.15 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 distorted 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 distorted trigonal planar geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar 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 distorted trigonal planar 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 distorted T-shaped geometry to three Fe+2.50+ atoms.