Materials Data on Fe6O5F7 by Materials Project

Fe6O5F7 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- 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 38–55°. There are a spread of Fe–O bond distances ranging from 1.88–2.02 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.25 Å. In the second Fe+2.83+ site, Fe+2.83+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Fe–O bond distances ranging from 1.92–2.09 Å. There are one shorter (2.16 Å) and one longer (2.19 Å) Fe–F bond lengths. In the third Fe+2.83+ site, Fe+2.83+ is bonded to three O2- and three F1- 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 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are two shorter (2.10 Å) and one longer (2.18 Å) Fe–F bond lengths. In the fourth Fe+2.83+ site, Fe+2.83+ 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 44–58°. There is one shorter (1.94 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.09 Å. In the fifth Fe+2.83+ site, Fe+2.83+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.14 Å. In the sixth Fe+2.83+ site, Fe+2.83+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.96 Å) and one longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.14 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms.