Materials Data on Mg2Sn by Materials Project

Abstract

Mg2Sn 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 twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent SnMg6 cuboctahedra, corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent SnMg6 cuboctahedra, and faces with six equivalent MgMg12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Mg and three equivalent Sn atoms to form distorted MgMg3Sn3 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with twelve MgMg12 cuboctahedra, and faces with two MgMg3Sn3 cuboctahedra. All Mg–Sn bond lengths are 3.19 Å. In the third Mg site, Mg is bonded to six equivalent Sn atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent MgMg3Sn3 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and faces with two equivalent MgMg3Sn3 cuboctahedra. All Mg–Sn bond lengths are 3.18 Å. Sn is bonded to six Mg atoms to form distorted SnMg6 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with six equivalent SnMg6 cuboctahedra, edges with six equivalent SnMg6 cuboctahedra, a faceface with one MgMg12 cuboctahedra, and a faceface with one SnMg6 cuboctahedra.