Materials Data on MgSn5 by Materials Project

Abstract

MgSn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Sn atoms to form distorted MgMg2Sn10 cuboctahedra that share corners with six equivalent MgMg2Sn10 cuboctahedra, edges with eight equivalent SnSn12 cuboctahedra, faces with four equivalent MgMg2Sn10 cuboctahedra, and faces with eight SnSn12 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.32–3.37 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnMg2Sn10 cuboctahedra, edges with eight equivalent MgMg2Sn10 cuboctahedra, faces with two equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.29–3.44 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the third Sn site, Sn is bonded to two equivalent Mg and ten Sn atoms to form distorted SnMg2Sn10 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnSn12 cuboctahedra, faces with six equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and six Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Sn atoms.