SEARCH · Search NASA
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
Cs2(WO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.79 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.45 Å. There are three inequivalent W sites. In the first W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of W–O bond distances ranging from 1.78–2.07 Å. In the second W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of W–O bond distances ranging from 1.81–2.02 Å. In the third W site, W is bonded to six O atoms to form distorted corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of W–O bond distances ranging from 1.77–2.09 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the second O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Cs and one W atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Cs and one W atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cs and two W atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Cs and one W atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two W 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