DOI: 10.17188/1308642
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are two shorter (2.10 Å) and one longer (2.12 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are two shorter (2.10 Å) and one longer (2.15 Å) Fe–F bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–O bond length. All Fe–F bond lengths are 2.04 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There is one shorter (1.91 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.06 Å) Fe–F bond lengths. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. The Fe–O bond length is 1.95 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.16 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. The Fe–O bond length is 1.97 Å. There are one shorter (2.11 Å) and four longer (2.14 Å) Fe–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.