Materials Data on MgSn3 by Materials Project

Abstract

MgSn3 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 3.19 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with six equivalent SnSn12 cuboctahedra, corners with twelve equivalent MgSn6 cuboctahedra, edges with six equivalent SnSn12 cuboctahedra, faces with two equivalent MgSn6 cuboctahedra, and faces with six equivalent SnSn12 cuboctahedra. There are six shorter (3.34 Å) and six longer (3.48 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg and three equivalent Sn atoms.