Materials Data on Mg2Sn by Materials Project

Abstract

Mg2Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four Mg and two equivalent Sn atoms. There are two shorter (3.16 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with twelve MgMg8Sn4 cuboctahedra, edges with three equivalent MgMg6Sn6 cuboctahedra, and faces with six MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.36 Å. All Mg–Sn bond lengths are 3.24 Å. In the third Mg site, Mg is bonded to six Mg and six Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg6Sn6 cuboctahedra. Both Mg–Mg bond lengths are 3.36 Å. There are two shorter (3.24 Å) and four longer (3.27 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to eight Mg atoms.