Materials Data on Mg5Sb by Materials Project

Abstract

Mg5Sb crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eighteen equivalent MgMg10Sb2 cuboctahedra, edges with four equivalent SbMg12 cuboctahedra, edges with fourteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. There are six shorter (3.20 Å) and four longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.20 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 six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with eighteen MgMg10Sb2 cuboctahedra, faces with four equivalent SbMg12 cuboctahedra, and faces with sixteen MgMg10Sb2 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. All Mg–Sb bond lengths are 3.21 Å. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgMg9Sb3 cuboctahedra, edges with six equivalent SbMg12 cuboctahedra, edges with twelve equivalent MgMg10Sb2 cuboctahedra, and faces with twenty MgMg10Sb2 cuboctahedra.