Materials Data on ZnNiSb by Materials Project

Abstract

NiZnSb is half-Heusler structured and crystallizes in the cubic F-43m 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 ZnSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent ZnSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.57 Å. Zn2+ is bonded to six equivalent Sb3- atoms to form ZnSb6 octahedra that share corners with six equivalent ZnSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent ZnSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–Sb bond lengths are 2.97 Å. Sb3- is bonded in a 10-coordinate geometry to four equivalent Ni1+ and six equivalent Zn2+ atoms.