Materials Data on MgSn5 by Materials Project

Abstract

MgSn5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with eighteen equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent MgSn12 cuboctahedra, faces with two equivalent MgSn12 cuboctahedra, and faces with six equivalent SnMg3Sn9 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.39 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded to three equivalent Mg and nine Sn atoms to form distorted SnMg3Sn9 cuboctahedra that share corners with nine equivalent MgSn12 cuboctahedra, corners with nine equivalent SnMg3Sn9 cuboctahedra, edges with six equivalent SnMg3Sn9 cuboctahedra, faces with three equivalent MgSn12 cuboctahedra, and faces with five equivalent SnMg3Sn9 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å.