DOI: 10.17188/1295424
title: Materials Data on FeOF by Materials Project

description: FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. The Fe–O bond length is 1.87 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.97 Å) and two longer (1.99 Å) Fe–O bond length. Both Fe–F bond lengths are 2.14 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is one shorter (1.90 Å) and two longer (1.99 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.20 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There is one shorter (1.91 Å) and two longer (1.92 Å) Fe–O bond length. There are two shorter (2.15 Å) and one longer (2.29 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. All Fe–O bond lengths are 1.94 Å. There are two shorter (2.14 Å) and one longer (2.19 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.10 Å) and one longer (2.26 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.89 Å) and two longer (1.92 Å) Fe–O bond length. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–F bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There is one shorter (1.90 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.15 Å) and one longer (2.22 Å) Fe–F bond lengths. In the ninth Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.99 Å) and two longer (2.00 Å) Fe–O bond length. There are one shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. In the tenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. All Fe–F bond lengths are 2.14 Å. In the eleventh Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. All Fe–O bond lengths are 1.93 Å. There are two shorter (2.12 Å) and one longer (2.29 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There is one shorter (1.89 Å) and two longer (1.93 Å) Fe–O bond length. There are one shorter (2.18 Å) and two longer (2.20 Å) Fe–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.