DOI: 10.17188/1308242
title: Materials Data on Fe10O9F11 by Materials Project

description: Fe10O9F11 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe+2.90+ sites. In the first Fe+2.90+ site, Fe+2.90+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There is one shorter (1.97 Å) and one longer (1.98 Å) Fe–O bond length. There are two shorter (2.06 Å) and two longer (2.15 Å) Fe–F bond lengths. In the second Fe+2.90+ site, Fe+2.90+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is one shorter (1.89 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.02–2.12 Å. In the third Fe+2.90+ site, Fe+2.90+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–O bond length. All Fe–F bond lengths are 2.14 Å. In the fourth Fe+2.90+ site, Fe+2.90+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with eight equivalent FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. All Fe–O bond lengths are 2.02 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Fe–F bond lengths. In the fifth Fe+2.90+ site, Fe+2.90+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.37 Å. In the sixth Fe+2.90+ site, Fe+2.90+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Fe–O bond distances ranging from 1.89–2.02 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.90+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.90+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.90+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms.