Materials Data on ScCoSi by Materials Project

Abstract

ScCoSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to five equivalent Si4- atoms to form distorted ScSi5 trigonal bipyramids that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with six equivalent CoSi4 tetrahedra, and edges with six equivalent ScSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.75–2.83 Å. Co2+ is bonded to four equivalent Si4- atoms to form CoSi4 tetrahedra that share corners with eight equivalent CoSi4 tetrahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with six equivalent ScSi5 trigonal bipyramids. There are three shorter (2.33 Å) and one longer (2.44 Å) Co–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Co2+ atoms.