Materials Data on Mg2Sb by Materials Project

Mg2Sb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg9 cuboctahedra, corners with eighteen equivalent MgMg8Sb4 cuboctahedra, edges with four equivalent SbMg9 cuboctahedra, edges with ten MgMg8Sb4 cuboctahedra, faces with eight equivalent SbMg9 cuboctahedra, and faces with twelve MgMg8Sb4 cuboctahedra. There are two shorter (3.24 Å) and six longer (3.26 Å) Mg–Mg bond lengths. All Mg–Sb bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Sb atoms to form distorted MgMg6Sb6 cuboctahedra that share corners with twelve equivalent SbMg9 cuboctahedra, edges with six equivalent SbMg9 cuboctahedra, edges with eighteen MgMg8Sb4 cuboctahedra, and faces with fourteen MgMg8Sb4 cuboctahedra. All Mg–Sb bond lengths are 3.26 Å. Sb is bonded to nine Mg atoms to form distorted SbMg9 cuboctahedra that share corners with twelve MgMg8Sb4 cuboctahedra, corners with fifteen equivalent SbMg9 cuboctahedra, edges with nine MgMg8Sb4 cuboctahedra, faces with five equivalent SbMg9 cuboctahedra, and faces with twelve equivalent MgMg8Sb4 cuboctahedra.