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
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
Li5Fe3O8 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–54°. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Li–O bond distances ranging from 2.12–2.27 Å. In the third Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with three LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–52°. There are a spread of Li–O bond distances ranging from 2.04–2.12 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of Li–O bond distances ranging from 2.04–2.24 Å. In the sixth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the seventh Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–49°. There are a spread of Li–O bond distances ranging from 2.07–2.31 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with nine LiO6 octahedra, edges with three LiO6 octahedra, edges with six FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–54°. There are a spread of Li–O bond distances ranging from 2.04–2.11 Å. In the ninth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, edges with six LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the tenth Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with seven FeO6 octahedra, edges with two FeO6 octahedra, edges with seven LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–52°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Fe–O bond distances ranging from 1.92–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Fe–O bond distances ranging from 1.91–2.10 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–50°. There are a spread of Fe–O bond distances ranging from 1.91–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–53°. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–54°. There are three shorter (2.02 Å) and three longer (2.03 Å) Fe–O bond lengths. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with nine LiO6 octahedra, edges with four FeO6 octahedra, edges with five LiO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 pentagonal pyramids and edges with six OLi4Fe2 octahedra. In the second O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the third O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the fourth O site, O is bonded to three Li and three Fe atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six OLi3Fe3 octahedra and edges with six OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the sixth O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the seventh O site, O is bonded to four Li and two Fe atoms to form edge-sharing OLi4Fe2 octahedra. In the eighth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the tenth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the eleventh O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the twelfth O site, O is bonded to three Li and three Fe atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 pentagonal pyramids and edges with six OLi4Fe2 octahedra. In the thirteenth O site, O is bonded to three Li and three Fe atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six OLi3Fe3 octahedra and edges with six OLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe atoms. In the fifteenth O site, O is bonded to four Li and two Fe atoms to form OLi4Fe2 octahedra that share edges with six OLi4Fe2 octahedra and edges with two OLi3Fe3 pentagonal pyramids. In the sixteenth O site, O is bonded in a 6-coordinate geometry to four Li and two Fe 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