Materials Data on Fe4OF7 by Materials Project

Abstract

Fe4OF7 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are one shorter (2.10 Å) and five longer (2.12 Å) Fe–F bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. The Fe–O bond length is 1.94 Å. There are one shorter (2.09 Å) and four longer (2.16 Å) Fe–F bond lengths. In the third Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.17 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms.