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
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
La5Mo4O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.65 Å. There are three inequivalent Mo+4.25+ sites. In the first Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Mo–O bond distances ranging from 1.97–2.20 Å. In the second Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 1.91–2.08 Å. In the third Mo+4.25+ site, Mo+4.25+ is bonded to six O2- atoms to form corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of Mo–O bond distances ranging from 2.13–2.18 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+4.25+ atoms to form distorted corner-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Mo+4.25+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Mo+4.25+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Mo+4.25+ atom. In the sixth O2- site, O2- is bonded to three La3+ and one Mo+4.25+ atom to form corner-sharing OLa3Mo tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two Mo+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Mo+4.25+ 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
Ho2Mo3O12 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.24–2.43 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.78 Å) and one longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom.
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
LiEuMo2O8 is Brookite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.61 Å. Eu3+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Eu–O bond distances ranging from 2.30–2.48 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Eu3+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Eu3+, and one Mo6+ atom.
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