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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe10O11F9 by Materials Project

Fe10O11F9 is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. 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 2.03–2.15 Å. In the second Fe site, Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. Both Fe–O bond lengths are 1.94 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.07 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is one shorter (1.90 Å) and two longer (1.95 Å) Fe–O bond length. There are one shorter (2.07 Å) and two longer (2.11 Å) Fe–F bond lengths. In the fourth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. There are one shorter (2.15 Å) and one longer (2.20 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 equivalent FeO2F4 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–O bond lengths are 1.99 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to four O and two F atoms to form distorted FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–O bond distances ranging from 1.96–1.99 Å. There are one shorter (2.14 Å) and one longer (2.42 Å) Fe–F bond lengths. There are six 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 trigonal planar geometry to three Fe atoms. There are six 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 trigonal planar geometry to three Fe atoms. In the sixth F site, F is bonded in a 3-coordinate 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 monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe sites. In the first Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.12 Å. In the second Fe site, Fe is bonded to two O and four F atoms to form FeO2F4 octahedra that share corners with eight equivalent FeO4F2 octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There is one shorter (1.96 Å) and one longer (1.97 Å) Fe–O bond length. All Fe–F bond lengths are 2.02 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 43–57°. 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 2.07–2.14 Å. In the fourth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There is two shorter (1.94 Å) and two longer (2.00 Å) Fe–O bond length. There are one shorter (2.13 Å) and one longer (2.16 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 edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Fe–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.17 Å) and one longer (2.33 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight equivalent FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are two shorter (2.10 Å) and one longer (2.33 Å) Fe–F bond lengths. 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 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 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. There are five 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 3-coordinate geometry to three Fe atoms. In the fifth F site, F is bonded in a distorted T-shaped 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 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 a mixture of edge and corner-sharing FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. There are one shorter (2.13 Å) and one longer (2.17 Å) Fe–F bond lengths. 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 41–58°. There is two 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 2.10–2.13 Å. In the third Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.00 Å. There are two shorter (2.06 Å) and one longer (2.12 Å) Fe–F bond lengths. 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 42–57°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.15 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 45–55°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.10–2.17 Å. In the sixth 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 45–58°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. Both Fe–F bond lengths are 2.10 Å. In the seventh 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 42–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. There are one shorter (2.13 Å) and one longer (2.20 Å) Fe–F bond lengths. 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 41–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.14 Å. In the ninth 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 45–57°. There is one shorter (1.92 Å) and two longer (1.95 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.17 Å. In the tenth Fe site, Fe is bonded to three O and three F atoms to form FeO3F3 octahedra that share corners with eight FeO4F2 octahedra and edges with two FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.11–2.14 Å. There are eleven 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 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 distorted trigonal planar geometry to three Fe atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to three Fe atoms. There are nine 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 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 trigonal planar geometry to three Fe atoms. In the eighth F site, F is bonded in a distorted T-shaped 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 Fe10O11F9 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

Materials Data on Fe10O11F9 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

Materials Data on Fe10O11F9 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↗