Materials Data on ScSiPd by Materials Project

Abstract

ScPdSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 square pyramids that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent PdSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent PdSi4 tetrahedra. All Sc–Si bond lengths are 2.88 Å. Pd2+ is bonded to four equivalent Si4- atoms to form PdSi4 tetrahedra that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent PdSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent PdSi4 tetrahedra. There are a spread of Pd–Si bond distances ranging from 2.47–2.58 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Pd2+ atoms.