DOI: 10.17188/1680978
title: Materials Data on Fe4O3F5 by Materials Project

description: Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 FeOF5 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.25 Å. 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 FeOF5 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 34–59°. All Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.27 Å. 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 FeOF5 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is one shorter (1.91 Å) and one longer (2.01 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.17 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.95 Å. There are two shorter (2.21 Å) and one longer (2.22 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 FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. The Fe–O bond length is 1.85 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.17 Å. In the sixth 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 FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There is one shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.09 Å. In the seventh 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 FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. Both Fe–O bond lengths are 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.21 Å. In the eighth 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 FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are one shorter (1.98 Å) and one longer (2.06 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.18 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a 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 trigonal planar geometry to three Fe+2.75+ atoms. There are ten 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. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.