Materials Data on Cu2NiSb by Materials Project

Abstract

NiCu2Sb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to six equivalent Sb3- atoms to form distorted NiSb6 octahedra that share corners with six equivalent NiSb6 octahedra, corners with twenty-four equivalent CuSb4 tetrahedra, edges with twelve equivalent NiSb6 octahedra, and faces with eight equivalent CuSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–Sb bond lengths are 3.06 Å. Cu1+ is bonded to four equivalent Sb3- atoms to form CuSb4 tetrahedra that share corners with twelve equivalent NiSb6 octahedra, corners with sixteen equivalent CuSb4 tetrahedra, edges with six equivalent CuSb4 tetrahedra, and faces with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–Sb bond lengths are 2.65 Å. Sb3- is bonded in a distorted body-centered cubic geometry to six equivalent Ni1+ and eight equivalent Cu1+ atoms.