Materials Data on Fe3(OF2)2 by Materials Project

Abstract

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ 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 40–58°. There is one shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. There are two shorter (2.10 Å) and two longer (2.11 Å) Fe–F bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are two shorter (2.09 Å) and one longer (2.17 Å) Fe–F bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.00 Å) and four longer (2.11 Å) Fe–F bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ 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 46–52°. Both Fe–O bond lengths are 1.96 Å. There are two shorter (2.02 Å) and two longer (2.06 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.