Materials Data on MgSn by Materials Project

Abstract

MgSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to five Mg and seven Sn atoms to form distorted MgMg5Sn7 cuboctahedra that share corners with nine equivalent MgMg5Sn7 cuboctahedra, corners with nine equivalent SnMg8Sn4 cuboctahedra, edges with eight SnMg7Sn5 cuboctahedra, edges with ten MgMg5Sn7 cuboctahedra, faces with nine MgMg5Sn7 cuboctahedra, and faces with eleven SnMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.25–3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.24–3.28 Å. In the second Mg site, Mg is bonded to four equivalent Mg and eight Sn atoms to form distorted MgMg4Sn8 cuboctahedra that share corners with eighteen SnMg7Sn5 cuboctahedra, edges with four equivalent SnMg8Sn4 cuboctahedra, edges with fourteen MgMg5Sn7 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.23–3.29 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg and four Sn atoms to form distorted SnMg8Sn4 cuboctahedra that share corners with eighteen equivalent MgMg5Sn7 cuboctahedra, edges with four equivalent MgMg4Sn8 cuboctahedra, edges with fourteen SnMg7Sn5 cuboctahedra, faces with ten MgMg5Sn7 cuboctahedra, and faces with ten SnMg8Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg8Sn4 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra. There are two shorter (3.24 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to seven Mg and five Sn atoms to form distorted SnMg7Sn5 cuboctahedra that share corners with nine equivalent MgMg4Sn8 cuboctahedra, corners with nine equivalent SnMg7Sn5 cuboctahedra, edges with eight equivalent MgMg5Sn7 cuboctahedra, edges with ten SnMg7Sn5 cuboctahedra, faces with nine SnMg8Sn4 cuboctahedra, and faces with eleven MgMg5Sn7 cuboctahedra.