Materials Data on Mg5Sn by Materials Project

Abstract

Mg5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing MgMg3Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.23 Å. All Mg–Sn bond lengths are 3.16 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent SnMg6 cuboctahedra, corners with eighteen MgMg3Sn3 cuboctahedra, edges with eighteen MgMg3Sn3 cuboctahedra, a faceface with one SnMg6 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. There are three shorter (3.18 Å) and six longer (3.25 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg3Sn3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg3Sn3 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. Sn is bonded to six equivalent Mg atoms to form distorted SnMg6 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, and faces with two equivalent MgMg12 cuboctahedra.