Materials Data on ScSiNi by Materials Project

Abstract

ScNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc2+ is bonded to six equivalent Si4- atoms to form distorted ScSi6 octahedra that share corners with twelve equivalent ScSi6 octahedra, corners with nine equivalent NiSi4 trigonal pyramids, edges with six equivalent ScSi6 octahedra, edges with three equivalent NiSi4 trigonal pyramids, faces with two equivalent ScSi6 octahedra, and faces with three equivalent NiSi4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Sc–Si bond distances ranging from 2.79–3.01 Å. Ni2+ is bonded to four equivalent Si4- atoms to form NiSi4 trigonal pyramids that share corners with nine equivalent ScSi6 octahedra, corners with eight equivalent NiSi4 trigonal pyramids, edges with three equivalent ScSi6 octahedra, edges with two equivalent NiSi4 trigonal pyramids, and faces with three equivalent ScSi6 octahedra. The corner-sharing octahedra tilt angles range from 6–62°. There are a spread of Ni–Si bond distances ranging from 2.34–2.46 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Sc2+ and four equivalent Ni2+ atoms.