Materials Data on MgNiSb by Materials Project

Abstract

MgNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with six equivalent MgSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, edges with twelve equivalent MgSb6 octahedra, and faces with four equivalent NiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–Sb bond lengths are 3.04 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form NiSb4 tetrahedra that share corners with twelve equivalent MgSb6 octahedra, corners with twelve equivalent NiSb4 tetrahedra, and faces with four equivalent MgSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Ni–Sb bond lengths are 2.63 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mg2+ and four equivalent Ni1+ atoms.