SEARCH · Engineering Papers
Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.
Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.
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
LiCr(FeO2)4 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. All Li–O bond lengths are 2.11 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.03 Å) and two longer (2.05 Å) Cr–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CrO6 octahedra, and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is three shorter (1.91 Å) and one longer (1.98 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, and two 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
Li2CrFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra and corners with nine equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent FeO6 octahedra. All Cr–O bond lengths are 2.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.00 Å) and two longer (2.02 Å) Fe–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with twelve OLiFe3 trigonal pyramids and edges with three equivalent OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two equivalent Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiCrFe2 trigonal 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