Materials Data on Fe2OF3 by Materials Project

Abstract

Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There is one shorter (1.96 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.09 Å. In the second Fe+2.50+ site, Fe+2.50+ 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 40–53°. There is one shorter (1.96 Å) and one longer (2.01 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.04 Å. In the third Fe+2.50+ site, Fe+2.50+ 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 43–59°. The Fe–O bond length is 2.08 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.25 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 33–59°. There is one shorter (1.83 Å) and one longer (1.99 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.23 Å. In the fifth Fe+2.50+ site, Fe+2.50+ 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 42–61°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.26 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There is one shorter (1.95 Å) and one longer (2.03 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.05 Å. In the seventh Fe+2.50+ site, Fe+2.50+ 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 33–61°. The Fe–O bond length is 2.10 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form a mixture of distorted corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. The Fe–O bond length is 2.05 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.33 Å. In the ninth Fe+2.50+ site, Fe+2.50+ 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 47–57°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.21 Å. In the tenth Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.06 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fifteenth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms.