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
CsScAgF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to five F1- atoms to form distorted CsF5 square pyramids that share corners with four equivalent ScF6 octahedra and corners with six equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 64–70°. There are four shorter (3.30 Å) and one longer (3.58 Å) Cs–F bond lengths. Sc3+ is bonded to six F1- atoms to form ScF6 octahedra that share corners with two equivalent ScF6 octahedra, corners with four equivalent AgF6 octahedra, and corners with four equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 32–46°. There are four shorter (2.02 Å) and two longer (2.05 Å) Sc–F bond lengths. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra, corners with four equivalent ScF6 octahedra, and corners with six equivalent CsF5 square pyramids. The corner-sharing octahedra tilt angles range from 41–46°. There are two shorter (2.07 Å) and four longer (2.32 Å) Ag–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sc3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ag2+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+, one Sc3+, and one Ag2+ atom.