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AuGa2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Au–Ga bond lengths are 2.70 Å. Ga is bonded to four equivalent Au atoms to form a mixture of corner and edge-sharing GaAu4 tetrahedra.
AuGa2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Au is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Au–Ga bond distances ranging from 2.60–2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to four equivalent Au atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five equivalent Au atoms.