Materials Data on Mg5Sb by Materials Project

Abstract

Mg5Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eight equivalent SbMg10 cuboctahedra, edges with ten MgMg8Sb4 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.14–3.26 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sb atoms to form distorted MgMg8Sb4 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. All Mg–Sb bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with twenty-two MgMg12 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, faces with six equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. There are four shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. Both Mg–Sb bond lengths are 3.22 Å. In the fourth Mg site, Mg is bonded to eight Mg and two equivalent Sb atoms to form distorted MgMg8Sb2 cuboctahedra that share corners with six equivalent SbMg10 cuboctahedra, corners with sixteen MgMg10Sb2 cuboctahedra, edges with three equivalent SbMg10 cuboctahedra, edges with nine MgMg8Sb4 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.11 Å. Both Mg–Sb bond lengths are 3.17 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with eight equivalent SbMg10 cuboctahedra, corners with fourteen MgMg8Sb2 cuboctahedra, an edgeedge with one SbMg10 cuboctahedra, edges with thirteen MgMg8Sb2 cuboctahedra, faces with two equivalent SbMg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.26 Å. Both Mg–Sb bond lengths are 3.20 Å. Sb is bonded to ten Mg atoms to form distorted SbMg10 cuboctahedra that share corners with four equivalent SbMg10 cuboctahedra, corners with eighteen MgMg8Sb4 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with four equivalent SbMg10 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra.