Materials Data on CuNi2Sb by Materials Project

Abstract

Ni2CuSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent CuSb6 octahedra, corners with sixteen equivalent NiSb4 tetrahedra, edges with six equivalent NiSb4 tetrahedra, and faces with four equivalent CuSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.59 Å. Cu1+ is bonded to six equivalent Sb3- atoms to form distorted CuSb6 octahedra that share corners with six equivalent CuSb6 octahedra, corners with twenty-four equivalent NiSb4 tetrahedra, edges with twelve equivalent CuSb6 octahedra, and faces with eight equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Sb bond lengths are 2.99 Å. Sb3- is bonded in a distorted body-centered cubic geometry to eight equivalent Ni1+ and six equivalent Cu1+ atoms.