Materials Data on Mg5Sb by Materials Project

Abstract

Mg5Sb 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 in a distorted water-like geometry to four equivalent Mg and two equivalent Sb atoms. All Mg–Mg bond lengths are 3.13 Å. Both Mg–Sb bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Sb atoms to form distorted MgMg9Sb3 cuboctahedra that share corners with nine equivalent MgMg9Sb3 cuboctahedra, corners with nine equivalent SbMg12 cuboctahedra, edges with six equivalent MgMg9Sb3 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with five equivalent MgMg9Sb3 cuboctahedra. All Mg–Mg bond lengths are 3.29 Å. All Mg–Sb bond lengths are 3.29 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with eighteen equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with six equivalent MgMg9Sb3 cuboctahedra.