Materials Data on ScSiRu by Materials Project

Abstract

ScRuSi 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 RuSi4 tetrahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with six equivalent RuSi4 tetrahedra, and edges with six equivalent ScSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.87–2.89 Å. Ru2+ is bonded to four equivalent Si4- atoms to form RuSi4 tetrahedra that share corners with eight equivalent RuSi4 tetrahedra, corners with eight equivalent ScSi5 trigonal bipyramids, edges with two equivalent RuSi4 tetrahedra, and edges with six equivalent ScSi5 trigonal bipyramids. There are a spread of Ru–Si bond distances ranging from 2.43–2.48 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sc2+ and four equivalent Ru2+ atoms.