Materials Data on Fe10O11F9 by Materials Project

Abstract

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.07–2.16 Å. In the second Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.11 Å. In the third Fe site, Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. There are three shorter (2.02 Å) and one longer (2.03 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.15 Å. In the fifth Fe site, Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.10 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. The Fe–F bond length is 2.37 Å. In the seventh Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.96 Å) and two longer (2.01 Å) Fe–O bond length. There are one shorter (2.15 Å) and one longer (2.20 Å) Fe–F bond lengths. In the eighth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.91 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.17 Å) and one longer (2.19 Å) Fe–F bond lengths. In the ninth Fe site, Fe is bonded to four O and two F atoms to form a mixture of distorted edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–O bond distances ranging from 1.96–1.99 Å. There are one shorter (2.21 Å) and one longer (2.40 Å) Fe–F bond lengths. In the tenth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are two shorter (2.13 Å) and one longer (2.24 Å) Fe–F bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a 3-coordinate geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth F site, F is bonded in a 3-coordinate geometry to three Fe atoms.