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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
Fe5O7F3 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three 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 FeO5F octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is three shorter (1.95 Å) and one longer (1.97 Å) Fe–O bond length. Both Fe–F bond lengths are 2.12 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 46–53°. All Fe–O bond lengths are 1.96 Å. The Fe–F bond length is 2.11 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 46–58°. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Fe–F bond lengths. 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 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. 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.
Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There is one shorter (1.90 Å) and one longer (2.01 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.09 Å. In the second Fe+2.40+ site, Fe+2.40+ 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 45–57°. The Fe–O bond length is 2.10 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.20 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeF6 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.90 Å) and one longer (1.91 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.00–2.17 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.11–2.26 Å. In the fifth Fe+2.40+ site, Fe+2.40+ 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 41–62°. The Fe–O bond length is 2.09 Å. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the sixth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. The Fe–O bond length is 1.89 Å. There are a spread of Fe–F bond distances ranging from 1.99–2.09 Å. In the seventh Fe+2.40+ site, Fe+2.40+ 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 41–62°. There is one shorter (1.85 Å) and one longer (1.94 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.23 Å. In the eighth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.10–2.18 Å. In the ninth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.29 Å. In the tenth Fe+2.40+ site, Fe+2.40+ 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 43–54°. There are a spread of Fe–F bond distances ranging from 2.02–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. There are sixteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eleventh F1- site, F1- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ 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
Fe4O3F5 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc 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 a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are one shorter (2.06 Å) and one longer (2.08 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.07–2.21 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is one shorter (1.87 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.04–2.28 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There is one shorter (1.90 Å) and one longer (2.02 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.12 Å. In the fourth 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 37–55°. There are a spread of Fe–O bond distances ranging from 1.90–2.03 Å. There are two shorter (2.08 Å) and one longer (2.15 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 3-coordinate geometry to three Fe+2.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate 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 trigonal planar geometry to three Fe+2.75+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.75+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar 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.
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
Fe5(O4F)2 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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 a mixture of corner and edge-sharing FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Fe–O bond distances ranging from 1.93–2.01 Å. The Fe–F bond length is 2.11 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 44–55°. There is two shorter (1.96 Å) and three longer (1.97 Å) Fe–O bond length. The Fe–F bond length is 2.09 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 46–57°. There is two shorter (1.92 Å) and two longer (2.02 Å) Fe–O bond length. Both Fe–F bond lengths are 2.06 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 44–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.02 Å. The Fe–F bond length is 2.11 Å. In the fifth 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 50–52°. There is two shorter (1.92 Å) and two longer (2.01 Å) Fe–O bond length. Both Fe–F bond lengths are 2.03 Å. In the sixth 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 44–57°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. The Fe–F bond length is 2.08 Å. There are nine 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 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 distorted trigonal planar geometry to three Fe atoms. In the ninth 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.