DOE OSTI2020
AuGa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Ga atoms to form AuGa12 cuboctahedra that share corners with four equivalent AuGa12 cuboctahedra, corners with twenty-four GaGa4Au4 cuboctahedra, edges with eight equivalent AuGa12 cuboctahedra, edges with eight equivalent GaGa4Au4 cuboctahedra, faces with four equivalent AuGa12 cuboctahedra, and faces with six equivalent GaGa8Au4 cuboctahedra. There are eight shorter (2.95 Å) and four longer (3.00 Å) Au–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Au and four equivalent Ga atoms to form distorted GaGa4Au4 cuboctahedra that share corners with eight equivalent AuGa12 cuboctahedra, corners with sixteen GaGa4Au4 cuboctahedra, edges with four equivalent AuGa12 cuboctahedra, edges with sixteen GaGa4Au4 cuboctahedra, and faces with six equivalent GaGa4Au4 cuboctahedra. All Ga–Ga bond lengths are 2.95 Å. In the second Ga site, Ga is bonded to four equivalent Au and eight equivalent Ga atoms to form distorted GaGa8Au4 cuboctahedra that share corners with eight equivalent AuGa12 cuboctahedra, corners with twenty GaGa4Au4 cuboctahedra, edges with sixteen GaGa4Au4 cuboctahedra, faces with four equivalent GaGa8Au4 cuboctahedra, and faces with six equivalent AuGa12 cuboctahedra.