DOI: 10.17188/1302707
title: Materials Data on Fe5(OF4)2 by Materials Project

description: Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is one shorter (1.89 Å) and one longer (2.03 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.15 Å. In the second 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 46–58°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.23 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is one shorter (1.88 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.17 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is one shorter (1.86 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.17 Å. In the fifth Fe+2.40+ site, Fe+2.40+ 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 42–62°. The Fe–O bond length is 2.00 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.22 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 FeO2F4 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.25 Å. In the seventh 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 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.18 Å. In the eighth Fe+2.40+ site, Fe+2.40+ 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 46–59°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.26 Å. In the ninth 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 FeF6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 1.96–2.12 Å. In the tenth Fe+2.40+ site, Fe+2.40+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–F bond distances ranging from 1.99–2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate 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. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms.