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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
Fe4OF7 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four 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 FeOF5 octahedra and edges with two FeF6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. The Fe–O bond length is 2.04 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.18 Å. In the second 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 44–59°. There are a spread of Fe–F bond distances ranging from 2.04–2.15 Å. In the third Fe+2.25+ site, Fe+2.25+ 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 41–56°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.06 Å. In the fourth 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 FeF6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. The Fe–O bond length is 1.97 Å. There are a spread of Fe–F bond distances ranging from 2.08–2.20 Å. O2- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to three Fe+2.25+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.25+ 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
Fe5O3F7 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+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ 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 43–59°. There are one shorter (1.95 Å) and one longer (2.05 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.06–2.20 Å. In the second Fe+2.60+ site, Fe+2.60+ 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 43–55°. There is one shorter (1.90 Å) and one longer (1.92 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 2.05–2.19 Å. In the third Fe+2.60+ site, Fe+2.60+ 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 45–59°. The Fe–O bond length is 1.96 Å. There are one shorter (2.09 Å) and four longer (2.16 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+2.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.60+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.60+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.60+ 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
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 eighteen inequivalent Fe3+ sites. In the first 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°. All Fe–O bond lengths are 1.94 Å. All Fe–F bond lengths are 2.13 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with eight FeO3F3 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 1.96–2.01 Å. The Fe–F bond length is 2.21 Å. 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 47–55°. There are a spread of Fe–O bond distances ranging from 1.95–2.03 Å. Both Fe–F bond lengths are 2.15 Å. In the fourth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form a mixture of distorted edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is one shorter (1.87 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.27 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 46–54°. There is two shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.16 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 a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There is two shorter (1.90 Å) and one longer (1.94 Å) Fe–O bond length. There are one shorter (2.13 Å) and two longer (2.23 Å) Fe–F bond lengths. In the seventh Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Fe–F bond distances ranging from 2.01–2.05 Å. 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 46–55°. All Fe–O bond lengths are 1.95 Å. There are two shorter (2.13 Å) and one longer (2.14 Å) Fe–F bond lengths. 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 46–56°. There is two shorter (1.94 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 a mixture of edge and corner-sharing FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There is two shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.13 Å) and one longer (2.14 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 45–55°. There is two shorter (1.92 Å) and one longer (1.95 Å) Fe–O bond length. There are one shorter (2.13 Å) and two longer (2.19 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 48–56°. There is one shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.14 Å) and one longer (2.19 Å) Fe–F bond lengths. In the thirteenth 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 47–53°. All Fe–O bond lengths are 1.93 Å. There are one shorter (2.14 Å) and two longer (2.16 Å) Fe–F bond lengths. In the fourteenth 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 47–54°. There is two shorter (1.93 Å) and one longer (1.98 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.14 Å) Fe–F bond lengths. In the fifteenth 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 47–54°. There is one shorter (1.94 Å) and two longer (1.95 Å) Fe–O bond length. There are two shorter (2.10 Å) and one longer (2.15 Å) Fe–F bond lengths. In the sixteenth 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 47–54°. There is two shorter (1.95 Å) and one longer (1.96 Å) Fe–O bond length. There are two shorter (2.09 Å) and one longer (2.17 Å) Fe–F bond lengths. In the seventeenth Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with eight FeO5F octahedra and edges with two equivalent FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is one shorter (1.91 Å) and two longer (1.94 Å) Fe–O bond length. There are two shorter (2.16 Å) and one longer (2.22 Å) Fe–F bond lengths. In the eighteenth 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 (1.94 Å) and one longer (1.96 Å) Fe–O bond length. There are one shorter (2.10 Å) and two longer (2.15 Å) Fe–F bond lengths. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to three Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are eighteen 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 distorted trigonal planar 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 distorted T-shaped geometry to three Fe3+ atoms. In the twelfth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the sixteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the eighteenth 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
Fe7O7F crystallizes in the monoclinic Cm 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 to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.29 Å. In the second Fe+2.14+ site, Fe+2.14+ is bonded to four O2- and one F1- atom to form FeO4F trigonal bipyramids that share corners with eight FeO4F trigonal bipyramids and edges with three equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. The Fe–F bond length is 1.98 Å. In the third Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.30 Å. In the fourth Fe+2.14+ site, Fe+2.14+ is bonded to four O2- and one F1- atom to form a mixture of edge and corner-sharing FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.29 Å. The Fe–F bond length is 1.97 Å. In the fifth Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with seven FeO5 trigonal bipyramids and edges with six FeO4F trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the sixth Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.25 Å. In the seventh Fe+2.14+ site, Fe+2.14+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.98–2.25 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Fe+2.14+ atoms to form a mixture of edge and corner-sharing OFe5 trigonal bipyramids. In the second O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent OFe4 trigonal pyramids. In the third O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, edges with three equivalent OFe5 trigonal bipyramids, and edges with three equivalent OFe4 trigonal pyramids. In the fourth O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, a cornercorner with one OFe4 trigonal pyramid, and edges with six OFe5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to five Fe+2.14+ atoms to form OFe5 trigonal bipyramids that share corners with seven OFe5 trigonal bipyramids, a cornercorner with one OFe4 trigonal pyramid, and edges with six OFe5 trigonal bipyramids. In the sixth O2- site, O2- is bonded to four Fe+2.14+ atoms to form OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe5 trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Fe+2.14+ atoms to form OFe4 trigonal pyramids that share a cornercorner with one OFe5 trigonal bipyramid, corners with six equivalent OFe4 trigonal pyramids, and edges with three equivalent OFe5 trigonal bipyramids. F1- is bonded in a linear geometry to two Fe+2.14+ 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