Materials Data on ScNi3 by Materials Project

Abstract

ScNi3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ni atoms to form ScNi12 cuboctahedra that share corners with twelve equivalent ScNi12 cuboctahedra, edges with twenty-four equivalent NiSc4Ni8 cuboctahedra, faces with six equivalent ScNi12 cuboctahedra, and faces with twelve equivalent NiSc4Ni8 cuboctahedra. All Sc–Ni bond lengths are 2.63 Å. Ni is bonded to four equivalent Sc and eight equivalent Ni atoms to form distorted NiSc4Ni8 cuboctahedra that share corners with twelve equivalent NiSc4Ni8 cuboctahedra, edges with eight equivalent ScNi12 cuboctahedra, edges with sixteen equivalent NiSc4Ni8 cuboctahedra, faces with four equivalent ScNi12 cuboctahedra, and faces with fourteen equivalent NiSc4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.63 Å.