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
Co2NiO6(Lix0CoO2)3 is trigonal omega-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Co2NiO6 sheet oriented in the (0, 0, 1) direction and one Lix0CoO2 sheet oriented in the (0, 0, 1) direction. In the Co2NiO6 sheet, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent NiO6 octahedra. All Co–O bond lengths are 1.89 Å. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share edges with six equivalent CoO6 octahedra. All Ni–O bond lengths are 1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Co4+ and one Ni4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one Ni4+ atom. In the Lix0CoO2 sheet, there are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. All Co–O bond lengths are 1.89 Å. In the second Co4+ site, Co4+ is bonded to six equivalent O2- atoms to form edge-sharing CoO6 octahedra. There is two shorter (1.88 Å) and four longer (1.89 Å) Co–O bond length. O2- is bonded in a 3-coordinate geometry to three Co4+ atoms.