Materials Data on ScSiAg by Materials Project

Abstract

ScAgSi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc3+ is bonded in a body-centered cubic geometry to four equivalent Ag1+ and four equivalent Si4- atoms. All Sc–Ag bond lengths are 2.76 Å. All Sc–Si bond lengths are 2.76 Å. Ag1+ is bonded to four equivalent Sc3+ atoms to form AgSc4 tetrahedra that share corners with four equivalent SiSc4 tetrahedra, corners with twelve equivalent AgSc4 tetrahedra, and edges with six equivalent SiSc4 tetrahedra. Si4- is bonded to four equivalent Sc3+ atoms to form SiSc4 tetrahedra that share corners with four equivalent AgSc4 tetrahedra, corners with twelve equivalent SiSc4 tetrahedra, and edges with six equivalent AgSc4 tetrahedra.