Materials Data on Mg3Sn by Materials Project

Abstract

Mg3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted square co-planar geometry to eight equivalent Mg and four equivalent Sn atoms. All Mg–Mg bond lengths are 3.22 Å. All Mg–Sn bond lengths are 3.12 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 equivalent MgMg8Sn4 cuboctahedra, edges with eight equivalent MgMg8Sn4 cuboctahedra, edges with eight equivalent SnMg12 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with ten equivalent MgMg8Sn4 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. All Mg–Sn bond lengths are 3.22 Å. Sn is bonded to twelve Mg atoms to form SnMg12 cuboctahedra that share corners with four equivalent SnMg12 cuboctahedra, edges with eight equivalent SnMg12 cuboctahedra, edges with sixteen equivalent MgMg8Sn4 cuboctahedra, faces with four equivalent SnMg12 cuboctahedra, and faces with eight equivalent MgMg8Sn4 cuboctahedra.