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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
Na4(Fe2O3)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six FeO6 octahedra, edges with five NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six FeO6 octahedra, edges with four NaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–19°. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are five inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two NaO6 octahedra, corners with three FeO6 octahedra, edges with three NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three NaO6 octahedra, corners with three FeO6 octahedra, edges with two NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are a spread of Fe–O bond distances ranging from 1.95–2.30 Å. In the third Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three NaO6 octahedra, corners with three FeO6 octahedra, edges with two NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.26 Å. In the fourth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two NaO6 octahedra, corners with three FeO6 octahedra, edges with three NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. In the fifth Fe+2.60+ site, Fe+2.60+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three FeO6 octahedra, edges with two equivalent NaO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Fe–O bond distances ranging from 2.08–2.37 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Na1+ and three Fe+2.60+ atoms to form distorted ONa2Fe3 square pyramids that share corners with five ONa3Fe3 octahedra, corners with four ONa2Fe3 square pyramids, edges with five ONa3Fe3 octahedra, and edges with three ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–12°. In the second O2- site, O2- is bonded to two Na1+ and three Fe+2.60+ atoms to form distorted ONa2Fe3 square pyramids that share corners with four ONa3Fe3 octahedra, corners with five ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and an edgeedge with one ONa2Fe3 square pyramid. The corner-sharing octahedra tilt angles range from 8–13°. In the third O2- site, O2- is bonded to three Na1+ and three Fe+2.60+ atoms to form distorted ONa3Fe3 octahedra that share corners with four ONa3Fe3 octahedra, corners with two ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and edges with five ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the fourth O2- site, O2- is bonded to two Na1+ and three Fe+2.60+ atoms to form ONa2Fe3 square pyramids that share corners with four ONa3Fe3 octahedra, corners with five ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and an edgeedge with one ONa2Fe3 square pyramid. The corner-sharing octahedra tilt angles range from 5–9°. In the fifth O2- site, O2- is bonded to three Na1+ and three Fe+2.60+ atoms to form distorted ONa3Fe3 octahedra that share corners with four ONa3Fe3 octahedra, corners with two ONa2Fe3 square pyramids, edges with seven ONa3Fe3 octahedra, and edges with five ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. In the sixth O2- site, O2- is bonded to six Fe+2.60+ atoms to form OFe6 octahedra that share corners with three ONa3Fe3 octahedra, corners with three ONa2Fe3 square pyramids, edges with eight ONa3Fe3 octahedra, and edges with four ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 7–10°. In the seventh O2- site, O2- is bonded to six Fe+2.60+ atoms to form OFe6 octahedra that share corners with two equivalent ONa3Fe3 octahedra, corners with four ONa2Fe3 square pyramids, edges with eight ONa3Fe3 octahedra, and edges with four ONa2Fe3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eighth O2- site, O2- is bonded to six Fe+2.60+ atoms to form OFe6 octahedra that share corners with two ONa3Fe3 octahedra, corners with four ONa2Fe3 square pyramids, edges with nine ONa3Fe3 octahedra, and edges with three ONa2Fe3 square pyramids. The corner-sharing octahedra tilt angles range from 7–10°.
Na(FeO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.42 Å) and two longer (2.53 Å) Na–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.13 Å. In the second Fe site, Fe is bonded to six O atoms to form edge-sharing FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na and three Fe atoms. In the second O site, O is bonded to two equivalent Na and three Fe atoms to form a mixture of distorted corner and edge-sharing ONa2Fe3 square pyramids.
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
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
NaFe12O19 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.84–3.00 Å. In the second Na site, Na is bonded to twelve O atoms to form distorted NaO12 cuboctahedra that share corners with six equivalent NaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six FeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.82–3.01 Å. There are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.12 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the fourth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.00 Å) and three longer (2.04 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Fe–O bond lengths. In the seventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.30 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Fe–O bond lengths. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the tenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is three shorter (1.93 Å) and one longer (1.95 Å) Fe–O bond length. In the eleventh Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with twelve FeO6 octahedra and edges with three equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.28 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the thirteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the fifteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.94–2.14 Å. In the sixteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent NaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (1.99 Å) and three longer (2.06 Å) Fe–O bond lengths. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one NaO12 cuboctahedra, and edges with five FeO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the nineteenth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is three shorter (1.94 Å) and one longer (1.96 Å) Fe–O bond length. In the twentieth Fe site, Fe is bonded to four O atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Fe–O bond length. There are twenty-eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the tenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twelfth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the thirteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the fifteenth O site, O is bonded to four Fe atoms to form distorted corner-sharing OFe4 tetrahedra. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and three Fe atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Na and three Fe atoms. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na and three Fe atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Fe atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two equivalent Na and 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