Materials Data on Fe2OF3 by Materials Project

Abstract

Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm 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 equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.18 Å. In the second 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 equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Fe–O bond length is 2.07 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.16 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.18 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.19 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.19 Å. In the sixth Fe+2.50+ site, Fe+2.50+ 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 46–56°. Both Fe–O bond lengths are 1.91 Å. There are a spread of Fe–F bond distances ranging from 1.97–2.21 Å. In the seventh Fe+2.50+ site, Fe+2.50+ 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 47–55°. The Fe–O bond length is 2.01 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. In the eighth 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 equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.14 Å. In the ninth 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 equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.14 Å. In the tenth 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 equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a 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 trigonal planar geometry to three Fe+2.50+ atoms. In the fifth O2- site, O2- is bonded in a 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 3-coordinate geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate 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 3-coordinate geometry to three Fe+2.50+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate 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 3-coordinate geometry to three Fe+2.50+ atoms.