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DOE OSTI2020

Materials Data on Fe5(O4F)2 by Materials Project

Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. The Fe–F bond length is 2.08 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. The Fe–F bond length is 2.10 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All Fe–O bond lengths are 1.98 Å. Both Fe–F bond lengths are 2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.04 Å. Both Fe–F bond lengths are 2.10 Å. In the second Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. 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 2.04–2.17 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. All Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.17 Å. In the fourth Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. There are a spread of Fe–F bond distances ranging from 2.14–2.17 Å. In the fifth Fe site, Fe is bonded to three O and three F 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 41–55°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.16 Å. In the sixth Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are one shorter (2.16 Å) and one longer (2.21 Å) Fe–F bond lengths. In the seventh Fe site, Fe is bonded to three O and three F atoms to form a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.17 Å. In the eighth Fe site, Fe is bonded to three O and three F 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 44–55°. There is one shorter (1.94 Å) and two longer (1.96 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.21 Å. In the ninth Fe site, Fe is bonded to three O and three F 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 44–56°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.18 Å. In the tenth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–F bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the sixth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the seventh F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the ninth F site, F is bonded in a distorted T-shaped geometry to three Fe 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 Fe3OF5 by Materials Project

Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeF6 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. The Fe–O bond length is 2.03 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.15 Å. In the second Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–F bond distances ranging from 2.03–2.14 Å. In the third Fe+2.33+ site, Fe+2.33+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeOF5 octahedra and edges with two equivalent FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.00–2.19 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5O7F3 by Materials Project

Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are one shorter (2.06 Å) and one longer (2.07 Å) Fe–F bond lengths. In the second Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. Both Fe–F bond lengths are 2.12 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is one shorter (1.96 Å) and four longer (1.97 Å) Fe–O bond length. The Fe–F bond length is 2.10 Å. In the fourth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. There are one shorter (2.07 Å) and one longer (2.10 Å) Fe–F bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are three inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5(O4F)2 by Materials Project

Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. The Fe–F bond length is 2.10 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. The Fe–F bond length is 2.21 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.11 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 1.77–1.92 Å. The Fe–F bond length is 2.08 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. The Fe–F bond length is 2.14 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.07 Å. In the seventh Fe site, Fe is bonded to five O and one F atom to form a mixture of edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. The Fe–F bond length is 2.09 Å. In the eighth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. The Fe–F bond length is 2.16 Å. In the ninth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–F bond lengths. In the tenth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. Both Fe–F bond lengths are 2.07 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixteenth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are four inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(OF2)2 by Materials Project

Fe3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ 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 44–53°. There is one shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.16 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.25 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Fe–O bond distances ranging from 1.92–2.05 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.21 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are one shorter (2.13 Å) and one longer (2.15 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.09–2.17 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.16 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. The Fe–O bond length is 1.86 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.67+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.67+ 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 Fe4OF7 by Materials Project

Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.99 Å. There are three shorter (2.11 Å) and two longer (2.15 Å) Fe–F bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–F bond distances ranging from 2.03–2.11 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. Both Fe–O bond lengths are 1.89 Å. All Fe–F bond lengths are 2.10 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–F bond distances ranging from 2.03–2.15 Å. In the fifth Fe+2.25+ site, Fe+2.25+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.12 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.25+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O7F by Materials Project

Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.08 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.12 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.09 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.94–2.02 Å. The Fe–F bond length is 2.05 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O7F by Materials Project

Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. The Fe–F bond length is 2.04 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. The Fe–F bond length is 2.06 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O7F by Materials Project

Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. In the second Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. The Fe–F bond length is 2.04 Å. In the third Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There is four shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. The Fe–F bond length is 2.14 Å. In the fifth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. The Fe–F bond length is 2.05 Å. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.97 Å. The Fe–F bond length is 2.09 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O7F by Materials Project

Fe4O7F is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. The Fe–F bond length is 2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.13 Å. In the third Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There is one shorter (1.92 Å) and four longer (1.96 Å) Fe–O bond length. The Fe–F bond length is 2.10 Å. In the fourth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. All Fe–O bond lengths are 1.94 Å. The Fe–F bond length is 2.11 Å. In the fifth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (1.96 Å) and two longer (2.10 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to five O and one F atom to form FeO5F octahedra that share corners with eight FeO6 octahedra and edges with two equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. The Fe–F bond length is 2.08 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4O7F by Materials Project

Fe4O7F is Hydrophilite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. The Fe–F bond length is 2.04 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. The Fe–F bond length is 2.09 Å. In the third Fe site, Fe is bonded to five O and one F atom to form a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. The Fe–F bond length is 2.08 Å. In the fourth Fe site, Fe is bonded to six O atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Fe atoms. F is bonded in a distorted trigonal planar geometry to three Fe 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 Fe7(OF3)3 by Materials Project

Fe7(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Fe+2.14+ sites. In the first Fe+2.14+ site, Fe+2.14+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Fe–F bond distances ranging from 1.84–2.17 Å. In the second Fe+2.14+ site, Fe+2.14+ is bonded in a 5-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.02 Å) and one longer (2.10 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.98–2.43 Å. In the third Fe+2.14+ site, Fe+2.14+ is bonded in a 2-coordinate geometry to one O2- and six F1- atoms. The Fe–O bond length is 2.32 Å. There are a spread of Fe–F bond distances ranging from 1.94–2.74 Å. In the fourth Fe+2.14+ site, Fe+2.14+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.14 Å. In the fifth Fe+2.14+ site, Fe+2.14+ is bonded in a 3-coordinate geometry to one O2- and three F1- atoms. The Fe–O bond length is 1.78 Å. There are a spread of Fe–F bond distances ranging from 1.98–2.46 Å. In the sixth Fe+2.14+ site, Fe+2.14+ is bonded in a 2-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 1.93–2.37 Å. In the seventh Fe+2.14+ site, Fe+2.14+ is bonded in a 4-coordinate geometry to one O2- and four F1- atoms. The Fe–O bond length is 1.94 Å. There are a spread of Fe–F bond distances ranging from 1.70–2.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Fe+2.14+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three Fe+2.14+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Fe+2.14+ and one F1- atom. The O–F bond length is 2.16 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Fe+2.14+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to two Fe+2.14+ atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to three Fe+2.14+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Fe+2.14+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.14+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Fe+2.14+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.14+ atoms. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three Fe+2.14+ and one O2- atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to two Fe+2.14+ 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 Fe3OF5 by Materials Project

Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe+2.33+ sites. In the first Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.24 Å. In the second Fe+2.33+ site, Fe+2.33+ 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 47–50°. Both Fe–O bond lengths are 1.93 Å. There are two shorter (2.07 Å) and two longer (2.09 Å) Fe–F bond lengths. In the third Fe+2.33+ site, Fe+2.33+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.13–2.18 Å. In the fourth Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Fe–F bond distances ranging from 2.04–2.12 Å. O2- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.33+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.

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