Materials Data on Al3Sn by Materials Project

Abstract

Al3Sn is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Al sites. In the first Al site, Al is bonded to eight Al and four equivalent Sn atoms to form distorted AlAl8Sn4 cuboctahedra that share corners with twelve equivalent AlAl8Sn4 cuboctahedra, edges with eight equivalent SnAl12 cuboctahedra, edges with sixteen AlAl8Sn4 cuboctahedra, faces with four equivalent SnAl12 cuboctahedra, and faces with fourteen AlAl8Sn4 cuboctahedra. There are four shorter (3.01 Å) and four longer (3.06 Å) Al–Al bond lengths. All Al–Sn bond lengths are 3.01 Å. In the second Al site, Al is bonded to eight equivalent Al and four equivalent Sn atoms to form AlAl8Sn4 cuboctahedra that share corners with four equivalent AlAl8Sn4 cuboctahedra, corners with eight equivalent SnAl12 cuboctahedra, edges with twenty-four AlAl8Sn4 cuboctahedra, faces with six equivalent SnAl12 cuboctahedra, and faces with twelve AlAl8Sn4 cuboctahedra. All Al–Sn bond lengths are 3.06 Å. Sn is bonded to twelve Al atoms to form SnAl12 cuboctahedra that share corners with four equivalent SnAl12 cuboctahedra, corners with eight equivalent AlAl8Sn4 cuboctahedra, edges with eight equivalent SnAl12 cuboctahedra, edges with sixteen equivalent AlAl8Sn4 cuboctahedra, faces with four equivalent SnAl12 cuboctahedra, and faces with fourteen AlAl8Sn4 cuboctahedra.