Materials Data on MgSn5 by Materials Project

Abstract

MgSn5 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form distorted MgSn6 cuboctahedra that share corners with twelve equivalent SnSn12 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and faces with two equivalent SnSn12 cuboctahedra. All Mg–Sn bond lengths are 3.26 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.51 Å. In the second Sn site, Sn is bonded to twelve Sn atoms to form distorted SnSn12 cuboctahedra that share corners with six equivalent MgSn6 cuboctahedra, corners with twelve equivalent SnSn12 cuboctahedra, edges with twelve SnSn12 cuboctahedra, a faceface with one MgSn6 cuboctahedra, and faces with thirteen SnSn12 cuboctahedra. There are six shorter (3.32 Å) and three longer (3.45 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to twelve Sn atoms to form a mixture of corner, edge, and face-sharing SnSn12 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å.