Materials Data on Ga3Sn by Materials Project

Abstract

Ga3Sn is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted body-centered cubic geometry to four equivalent Ga and four equivalent Sn atoms. All Ga–Ga bond lengths are 3.08 Å. All Ga–Sn bond lengths are 3.08 Å. In the second Ga site, Ga is bonded to eight equivalent Ga and four equivalent Sn atoms to form GaGa8Sn4 cuboctahedra that share corners with four equivalent GaGa8Sn4 cuboctahedra, corners with eight equivalent SnGa12 cuboctahedra, edges with eight equivalent GaGa8Sn4 cuboctahedra, faces with four equivalent GaGa8Sn4 cuboctahedra, and faces with six equivalent SnGa12 cuboctahedra. All Ga–Sn bond lengths are 3.29 Å. Sn is bonded to twelve Ga atoms to form distorted SnGa12 cuboctahedra that share corners with four equivalent SnGa12 cuboctahedra, corners with eight equivalent GaGa8Sn4 cuboctahedra, edges with eight equivalent SnGa12 cuboctahedra, faces with four equivalent SnGa12 cuboctahedra, and faces with six equivalent GaGa8Sn4 cuboctahedra.