Materials Data on Fe10OF19 by Materials Project

Abstract

Fe10OF19 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.10+ sites. In the first Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.19 Å. In the second Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. In the third Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Fe–F bond distances ranging from 2.02–2.17 Å. In the fourth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–F bond distances ranging from 2.04–2.17 Å. In the fifth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeF6 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the sixth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–F bond distances ranging from 2.04–2.16 Å. In the seventh Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Fe–F bond distances ranging from 2.03–2.19 Å. In the eighth Fe+2.10+ site, Fe+2.10+ 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 48–58°. The Fe–O bond length is 2.08 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.25 Å. In the ninth Fe+2.10+ site, Fe+2.10+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–F bond distances ranging from 2.04–2.15 Å. In the tenth Fe+2.10+ site, Fe+2.10+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. The Fe–O bond length is 1.85 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.15 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.10+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.10+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.10+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.10+ atoms. In the nineteenth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.10+ atoms.