Materials Data on Fe5(OF4)2 by Materials Project

Abstract

Fe5(OF4)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.09 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.21 Å. In the third Fe+2.40+ site, Fe+2.40+ 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 39–51°. Both Fe–O bond lengths are 1.89 Å. There are two shorter (2.04 Å) and two longer (2.19 Å) Fe–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms.