DOI: 10.17188/1757220
title: Materials Data on Fe10O9F11 by Materials Project

description: Fe10O9F11 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.90+ sites. In the first 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 FeO3F3 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.96 Å) and one longer (1.99 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.06–2.13 Å. 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 FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There is one shorter (1.89 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.13 Å. In the third 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 46–54°. There is one shorter (1.94 Å) and one longer (1.98 Å) Fe–O bond length. There are two shorter (2.01 Å) and two longer (2.08 Å) Fe–F bond lengths. In the fourth 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 45–61°. There are one shorter (1.99 Å) and one longer (2.05 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.21 Å. In the fifth Fe+2.90+ site, Fe+2.90+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There is one shorter (1.87 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.17 Å. In the sixth Fe+2.90+ site, Fe+2.90+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. There are one shorter (2.24 Å) and one longer (2.29 Å) Fe–F bond lengths. In the seventh 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 45–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are two shorter (2.09 Å) and one longer (2.12 Å) Fe–F bond lengths. In the eighth 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 43–54°. There is two shorter (1.95 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.13–2.16 Å. In the ninth 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 37–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.16–2.20 Å. In the tenth Fe+2.90+ site, Fe+2.90+ 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 44–55°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.20 Å. There are nine 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 distorted trigonal planar geometry to three Fe+2.90+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.90+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.90+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.90+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar 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 3-coordinate geometry to three Fe+2.90+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.90+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.90+ atoms.