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
V3O8 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two V3O8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.41 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–1.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent V atoms. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V 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
VO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent V4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent V4+ 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
V7O4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V7O4 sheet oriented in the (0, 0, 1) direction. there are four inequivalent V sites. In the first V site, V is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.23 Å) and one longer (2.24 Å) V–O bond lengths. In the second V site, V is bonded in a single-bond geometry to one O atom. The V–O bond length is 2.11 Å. In the third V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two equivalent VO6 octahedra, edges with three equivalent VO6 octahedra, and edges with four equivalent VO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 2.21–2.27 Å. In the fourth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with four equivalent VO5 square pyramids, edges with two equivalent VO6 octahedra, and edges with six equivalent VO5 square pyramids. There are two shorter (2.16 Å) and four longer (2.21 Å) V–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.
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
VO2 is beta Vanadium nitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.81–2.07 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three V4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three V4+ 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
V3O8 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two V3O8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.12 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. In the third V site, V is bonded to six O atoms to form distorted edge-sharing VO6 octahedra. There are a spread of V–O bond distances ranging from 1.69–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to two equivalent V atoms. In the second O site, O is bonded in a distorted L-shaped geometry to two equivalent V atoms. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a water-like geometry to two equivalent V atoms. In the sixth O site, O is bonded in a water-like geometry to two equivalent V atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three V 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