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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
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
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
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
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
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
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
Fe3OF5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six 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 FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.19 Å. In the second 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 47–56°. Both Fe–O bond lengths are 1.93 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.18 Å. In the third 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 47–56°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.01–2.20 Å. In the fourth 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 49–56°. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.13 Å. In the fifth 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 48–49°. There are a spread of Fe–F bond distances ranging from 2.02–2.13 Å. In the sixth Fe+2.33+ site, Fe+2.33+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–F bond distances ranging from 2.01–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.33+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate 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 distorted trigonal planar 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. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.33+ atoms.
Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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 49–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 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 46–53°. There are a spread of Fe–O bond distances ranging from 1.94–2.01 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 FeO5F octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Fe–O bond distances ranging from 1.95–1.98 Å. The Fe–F bond length is 2.16 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 FeO6 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–53°. 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 fifth Fe site, Fe is bonded to four O and two F atoms to form FeO4F2 octahedra that share corners with eight FeO6 octahedra and edges with two FeO5F octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Fe–F bond lengths. In the sixth Fe site, Fe is bonded to four O and two equivalent F atoms to form FeO4F2 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.93 Å) and two longer (1.95 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 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 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 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 T-shaped geometry to three Fe atoms.
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.
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
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
FeOF is Hydrophilite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ 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 45–55°. Both Fe–O bond lengths are 1.92 Å. There are a spread of Fe–F bond distances ranging from 2.04–2.12 Å. In the second Fe3+ site, Fe3+ 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 47–55°. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.15 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to four O2- and two equivalent F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is two shorter (1.95 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.17 Å. In the fourth Fe3+ site, Fe3+ 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 46–55°. There is two shorter (1.93 Å) and one longer (1.94 Å) Fe–O bond length. There are one shorter (2.15 Å) and two longer (2.16 Å) Fe–F bond lengths. In the fifth Fe3+ site, Fe3+ 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 46–53°. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.17 Å) Fe–F bond lengths. In the sixth Fe3+ site, Fe3+ 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 46–55°. There is two shorter (1.92 Å) and one longer (1.98 Å) Fe–O bond length. There are one shorter (2.11 Å) and two longer (2.16 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ 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 46–55°. There is two shorter (1.94 Å) and one longer (1.98 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.13 Å) Fe–F bond lengths. In the eighth Fe3+ site, Fe3+ 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 46–54°. There is two shorter (1.93 Å) and one longer (1.96 Å) Fe–O bond length. All Fe–F bond lengths are 2.15 Å. In the ninth Fe3+ site, Fe3+ 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 46–55°. There is two shorter (1.93 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.12 Å) and two longer (2.15 Å) Fe–F bond lengths. In the tenth Fe3+ site, Fe3+ 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 47–55°. All Fe–O bond lengths are 1.94 Å. There are two shorter (2.13 Å) and one longer (2.19 Å) Fe–F bond lengths. In the eleventh Fe3+ site, Fe3+ 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 46–55°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are two shorter (2.16 Å) and one longer (2.17 Å) Fe–F bond lengths. In the twelfth Fe3+ site, Fe3+ 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 45–54°. There is two shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.08 Å) and two longer (2.19 Å) Fe–F bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.
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
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
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
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
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