Materials Data on Fe4O3F5 by Materials Project

Abstract

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first 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 FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.03 Å) and two longer (2.08 Å) Fe–F bond lengths. In the second 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 FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.08 Å. In the fourth Fe+2.75+ site, Fe+2.75+ 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 FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. Both Fe–O bond lengths are 1.90 Å. There are two shorter (2.04 Å) and two longer (2.17 Å) Fe–F bond lengths. In the fifth 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 FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are two shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 distorted trigonal planar geometry to three Fe+2.75+ atoms. There are four 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 T-shaped geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.