Materials Data on Fe5O3F7 by Materials Project

Abstract

Fe5O3F7 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are one shorter (1.95 Å) and one longer (2.05 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. The Fe–O bond length is 1.96 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ atoms.