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DOE OSTI2020

Materials Data on Fe6O5F7 by Materials Project

Fe6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe+2.83+ sites. In the first Fe+2.83+ site, Fe+2.83+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. Both Fe–O bond lengths are 2.02 Å. All Fe–F bond lengths are 2.19 Å. In the second 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 FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–55°. There is one shorter (1.91 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.12 Å. 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 FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.24 Å. In the fourth 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 equivalent FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.08 Å) and one longer (2.26 Å) Fe–F bond lengths. There are three 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. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.83+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.83+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe6O5F7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020