Materials Data on FeOF by Materials Project

Abstract

FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.12 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 46–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. Both Fe–F bond lengths are 2.17 Å. In the third Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.18 Å) Fe–F bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. All Fe–O bond lengths are 1.91 Å. There are two shorter (2.21 Å) and one longer (2.23 Å) Fe–F bond lengths. In the fifth 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 two shorter (1.92 Å) and one longer (1.98 Å) Fe–O bond length. There are one shorter (2.09 Å) and two longer (2.18 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.19 Å) Fe–F bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a 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. There are six 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.