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DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.13 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. Both Fe–O bond lengths are 1.88 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.22 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.22 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.90 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.97–2.10 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.49 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are one shorter (2.08 Å) and one longer (2.09 Å) Fe–O bond lengths. There are two shorter (2.13 Å) and two longer (2.14 Å) Fe–F bond lengths. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.12 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the sixth F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.75+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form distorted FeO2F4 octahedra that share corners with six FeO2F4 octahedra, a cornercorner with one FeO3F2 square pyramid, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is one shorter (1.84 Å) and one longer (1.97 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six FeO2F4 octahedra, corners with two equivalent FeO3F2 square pyramids, and edges with two equivalent FeO3F2 square pyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.09–2.21 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and two F1- atoms to form distorted FeO3F2 square pyramids that share corners with four FeO2F4 octahedra, corners with two equivalent FeO3F2 square pyramids, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Fe–F bond lengths. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six FeO2F4 octahedra, a cornercorner with one FeO3F2 square pyramid, and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is one shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedral tilt angles are 48°. Both Fe–O bond lengths are 2.02 Å. There are two shorter (2.14 Å) and two longer (2.21 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.04 Å) and two longer (2.08 Å) Fe–F bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Fe–O bond lengths are 1.95 Å. There are a spread of Fe–F bond distances ranging from 1.97–2.15 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There is one shorter (1.85 Å) and two longer (2.01 Å) Fe–O bond length. There are two shorter (2.11 Å) and one longer (2.49 Å) Fe–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are two shorter (2.12 Å) and one longer (2.17 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.13–2.20 Å. In the third Fe+2.75+ site, Fe+2.75+ 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 45–52°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.24 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.04 Å. There are one shorter (2.08 Å) and two longer (2.15 Å) Fe–F bond lengths. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is one shorter (1.86 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.22 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Fe–O bond length is 1.96 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.17 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There is one shorter (1.87 Å) and one longer (1.93 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is one shorter (1.95 Å) and one longer (2.02 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ 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 43–49°. There is one shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.03 Å) and two longer (2.08 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. The Fe–O bond length is 1.99 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are two shorter (2.03 Å) and two longer (2.04 Å) Fe–O bond lengths. Both Fe–F bond lengths are 2.08 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. Both Fe–O bond lengths are 1.90 Å. There are two shorter (2.04 Å) and two longer (2.17 Å) Fe–F bond lengths. In the fifth Fe+2.75+ site, Fe+2.75+ 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 43–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are two shorter (2.13 Å) and one longer (2.20 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+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. 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 2.11–2.24 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There is one shorter (1.91 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. Both Fe–O bond lengths are 1.92 Å. There are two shorter (2.04 Å) and two longer (2.12 Å) Fe–F bond lengths. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Fe–O bond lengths are 1.98 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.15 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. Both Fe–O bond lengths are 2.04 Å. There are two shorter (2.17 Å) and two longer (2.19 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+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Fe–O bond lengths are 2.07 Å. There are two shorter (2.17 Å) and two longer (2.19 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. Both Fe–O bond lengths are 1.97 Å. There are two shorter (2.02 Å) and two longer (2.05 Å) Fe–F bond lengths. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form a mixture of distorted corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There is two shorter (1.91 Å) and one longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.52 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. Both Fe–O bond lengths are 2.05 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Fe–F bond lengths. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. 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 2.03–2.11 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.06 Å) and two longer (2.07 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+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ 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 48–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.00 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.24 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There is one shorter (1.92 Å) and one longer (1.99 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.07 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form distorted FeO3F3 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.26 Å. In the fourth Fe+2.75+ site, Fe+2.75+ 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 39–57°. Both Fe–O bond lengths are 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.22 Å. In the fifth Fe+2.75+ site, Fe+2.75+ 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 39–57°. There is one shorter (1.88 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.19 Å. In the sixth Fe+2.75+ site, Fe+2.75+ 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 52–57°. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–O bond lengths. There are one shorter (2.17 Å) and three longer (2.18 Å) Fe–F bond lengths. In the seventh Fe+2.75+ site, Fe+2.75+ 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 40–57°. There is one shorter (1.87 Å) and one longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.14 Å. In the eighth Fe+2.75+ site, Fe+2.75+ 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 46–52°. Both Fe–O bond lengths are 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 by Materials Project

Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.88 Å. There are four shorter (2.01 Å) and one longer (2.09 Å) Fe–F bond lengths. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four equivalent F1- atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.98 Å) and one longer (2.01 Å) Fe–O bond length. All Fe–F bond lengths are 2.18 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are two shorter (2.12 Å) and one longer (2.20 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+2.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.75+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O3F5 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↗