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DOE OSTI2020

Materials Data on Fe(O2F)2 by Materials Project

FeO4F2 crystallizes in the orthorhombic Pca2_1 space group. The structure is one-dimensional and consists of four oxygen molecules and two Fe(OF)2 ribbons oriented in the (0, 1, 0) direction. In each Fe(OF)2 ribbon, Fe is bonded in a tetrahedral geometry to two O and two F atoms. Both Fe–O bond lengths are 1.96 Å. There is one shorter (1.79 Å) and one longer (1.80 Å) Fe–F bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. The O–O bond length is 1.32 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one O atom. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Fe atom. In the second F site, F is bonded in a single-bond geometry to one Fe atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeC7(O2F)2 by Materials Project

Fe(CO)4C(CF)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen fluoromethane molecules, eight methane molecules, and eight Fe(CO)4 clusters. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four C1+ atoms. There is one shorter (1.80 Å) and three longer (1.82 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In four of the Fe(CO)4 clusters, Fe3+ is bonded in a distorted rectangular see-saw-like geometry to four C1+ atoms. There is one shorter (1.80 Å) and three longer (1.82 Å) Fe–C bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C1+ site, C1+ is bonded in a distorted single-bond geometry to one Fe3+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C1+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first 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 46–55°. There is two shorter (1.90 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 Å. 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 45–55°. There is two shorter (1.96 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. There are two 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. F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four 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 42–58°. There is two shorter (1.95 Å) and two longer (1.96 Å) Fe–O bond length. There are one shorter (2.11 Å) and one longer (2.13 Å) Fe–F bond lengths. In the second 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 equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is two shorter (1.93 Å) and two longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.07 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 42–58°. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.03–2.13 Å. In the fourth 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 46–55°. There are four shorter (1.98 Å) and two longer (2.15 Å) Fe–O bond lengths. There are three 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 distorted trigonal planar geometry to three Fe atoms. There are two inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Fe atoms. In the second F site, F is bonded in a distorted T-shaped geometry to three Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. There are one shorter (2.10 Å) and one longer (2.11 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 corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is two shorter (1.93 Å) and two longer (1.98 Å) Fe–O bond length. Both Fe–F bond lengths are 2.12 Å. In the third Fe site, Fe is bonded to four O and two equivalent F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. Both Fe–F bond lengths are 2.04 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.97 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Fe–F bond lengths. There are five 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 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 Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first 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 48–58°. There is two shorter (1.94 Å) and two longer (2.04 Å) Fe–O bond length. Both Fe–F bond lengths are 2.12 Å. In the second 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 47–58°. There is two shorter (1.95 Å) and two longer (1.99 Å) Fe–O bond length. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–F bond lengths. 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 47–48°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. Both Fe–F bond lengths are 2.07 Å. In the fourth 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 47–54°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Fe–F bond lengths. There are five 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. 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 Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first 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 47–58°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. There are one shorter (2.10 Å) and one longer (2.12 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 48–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.99 Å. Both Fe–F bond lengths are 2.12 Å. There are three 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. F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Fe–O bond distances ranging from 1.91–1.95 Å. There are one shorter (2.05 Å) and one longer (2.09 Å) Fe–F bond lengths. 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 46–57°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. The Fe–F bond length is 2.10 Å. In the third Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.12 Å) and one longer (2.21 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–F bond lengths. In the fifth Fe site, Fe is bonded to four O and two F atoms to form a mixture of corner and edge-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.12 Å) and one longer (2.18 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to three O and three F atoms to form a mixture of corner and edge-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is one shorter (1.92 Å) and two longer (1.98 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.01–2.07 Å. There are eight 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 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. 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. 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 T-shaped geometry to three Fe atoms. In the fourth F site, F is bonded in a distorted trigonal planar geometry to three Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(O2F)2 by Materials Project

Fe3(O2F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first 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 equivalent FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There is two shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.14 Å. In the second Fe site, Fe is bonded to five O and one F atom to form a mixture of distorted edge and corner-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. The Fe–F bond length is 2.50 Å. In the third 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 equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is two shorter (1.92 Å) and two longer (1.96 Å) Fe–O bond length. Both Fe–F bond lengths are 2.08 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 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–1.98 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.07 Å. There are four 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. There are two inequivalent F sites. In the first F site, F is bonded in a distorted T-shaped geometry to three Fe atoms. In the second F site, F is bonded in a 3-coordinate geometry to three Fe atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Fe3(O2F)2 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