Materials Data on ScCuSi by Materials Project

Abstract

ScCuSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc3+ 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 CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with six equivalent CuSi4 tetrahedra. There are a spread of Sc–Si bond distances ranging from 2.78–2.83 Å. Cu1+ is bonded to four equivalent Si4- atoms to form CuSi4 tetrahedra that share corners with eight equivalent ScSi5 square pyramids, corners with eight equivalent CuSi4 tetrahedra, edges with six equivalent ScSi5 square pyramids, and edges with two equivalent CuSi4 tetrahedra. There are a spread of Cu–Si bond distances ranging from 2.40–2.55 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc3+ and four equivalent Cu1+ atoms.