DOI: 10.17188/1308675
title: Materials Data on Fe2OF3 by Materials Project

description: Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Fe+2.50+ sites. In the first 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 47–54°. The Fe–O bond length is 2.01 Å. There are four shorter (2.14 Å) and one longer (2.16 Å) Fe–F bond lengths. In the second 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 FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 2.01 Å. There are four shorter (2.14 Å) and one longer (2.15 Å) Fe–F bond lengths. In the third 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 FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 2.02 Å. There are one shorter (2.13 Å) and four longer (2.14 Å) Fe–F bond lengths. In the fourth 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 FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.11 Å. In the fifth 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 equivalent FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (2.02 Å) and two longer (2.17 Å) Fe–F bond lengths. In the sixth 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 FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are two shorter (2.03 Å) and two longer (2.17 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 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. In the third 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 3-coordinate 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.