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 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 a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.10 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 2.02 Å. There are two shorter (2.06 Å) and two longer (2.20 Å) Fe–F bond lengths. In the third Fe+2.67+ site, Fe+2.67+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. Both Fe–O bond lengths are 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.14 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.84 Å) and one longer (1.88 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 five inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar 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 trigonal planar geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms.