Materials Data on Mg2Sn by Materials Project

Abstract

Mg2Sn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to three Sn atoms to form distorted MgSn3 cuboctahedra that share corners with seventeen MgSn3 cuboctahedra and edges with two MgSn5 cuboctahedra. There are one shorter (3.18 Å) and two longer (3.20 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to five Sn atoms to form distorted MgSn5 cuboctahedra that share corners with eighteen MgSn3 cuboctahedra, edges with seven MgSn3 cuboctahedra, and a faceface with one MgSn4 cuboctahedra. There are three shorter (3.21 Å) and two longer (3.23 Å) Mg–Sn bond lengths. In the third Mg site, Mg is bonded to four Sn atoms to form distorted MgSn4 cuboctahedra that share corners with nineteen MgSn3 cuboctahedra, edges with three MgSn5 cuboctahedra, and a faceface with one MgSn5 cuboctahedra. There are a spread of Mg–Sn bond distances ranging from 3.17–3.23 Å. In the fourth Mg site, Mg is bonded to four Sn atoms to form a mixture of distorted edge and corner-sharing MgSn4 cuboctahedra. There are two shorter (3.20 Å) and two longer (3.22 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg8 cuboctahedra. In the second Sn site, Sn is bonded to eight Mg atoms to form a mixture of distorted edge, corner, and face-sharing SnMg8 cuboctahedra.