Materials Data on Mg3Sb by Materials Project

Abstract

Mg3Sb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SbMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SbMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.34 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sb atoms to form distorted MgMg3Sb3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two equivalent MgMg3Sb3 cuboctahedra. All Mg–Sb bond lengths are 3.21 Å. Sb is bonded to six equivalent Mg atoms to form distorted SbMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SbMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.