Materials Data on Mg(AlSb)2 by Materials Project

Abstract

Mg(AlSb)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sb atoms to form MgSb6 octahedra that share corners with twelve equivalent AlSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent AlSb4 tetrahedra. All Mg–Sb bond lengths are 3.12 Å. Al is bonded to four equivalent Sb atoms to form AlSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent AlSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are one shorter (2.83 Å) and three longer (2.84 Å) Al–Sb bond lengths. Sb is bonded to three equivalent Mg and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SbMg3Al4 pentagonal bipyramids.