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
(Na2Co3O5)2O2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Na2Co3O5 framework. In the Na2Co3O5 framework, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.29 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.52 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.83 Å. There are two inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–1.82 Å. In the second Co+3.33+ site, Co+3.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.85 Å) and two longer (1.86 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent Co+3.33+ 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
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
NaCo2O4 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of one NaCo2O4 sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with six equivalent CoO6 octahedra, edges with six equivalent CoO6 octahedra, and edges with six equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are two shorter (2.36 Å) and four longer (2.38 Å) Na–O bond lengths. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent NaO6 pentagonal pyramids, edges with six equivalent CoO6 octahedra, and edges with three equivalent NaO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.88–2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Co+3.50+ atoms to form a mixture of edge, corner, and face-sharing ONa3Co3 octahedra. The corner-sharing octahedra tilt angles range from 41–47°. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Co+3.50+ 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
MnCo2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent O2- atoms to form MnO4 tetrahedra that share corners with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mn–O bond lengths are 2.03 Å. Co3+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Co–O bond lengths are 2.04 Å. O2- is bonded to one Mn2+ and three equivalent Co3+ atoms to form a mixture of distorted edge and corner-sharing OMnCo3 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