Materials Data on Fe5(OF4)2 by Materials Project

Abstract

Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six 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 FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.21 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 35–67°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.23 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 41–55°. Both Fe–O bond lengths are 1.89 Å. There are two shorter (2.02 Å) and two longer (2.27 Å) Fe–F bond lengths. In the fourth 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 47–50°. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.01 Å) and two longer (2.11 Å) Fe–F bond lengths. In the fifth 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 41–67°. The Fe–O bond length is 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.28 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. The Fe–O bond length is 1.91 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. There are nine 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 3-coordinate 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 3-coordinate geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms.