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BaAu2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent Au1- atoms to form a mixture of face and edge-sharing BaAu12 cuboctahedra. All Ba–Au bond lengths are 3.54 Å. Au1- is bonded in a 9-coordinate geometry to six equivalent Ba2+ and three equivalent Au1- atoms. All Au–Au bond lengths are 2.83 Å.
BaAu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen Au+0.40- atoms. There are six shorter (3.43 Å) and twelve longer (3.74 Å) Ba–Au bond lengths. There are two inequivalent Au+0.40- sites. In the first Au+0.40- site, Au+0.40- is bonded in a 3-coordinate geometry to three equivalent Ba2+ and six equivalent Au+0.40- atoms. All Au–Au bond lengths are 2.85 Å. In the second Au+0.40- site, Au+0.40- is bonded to four equivalent Ba2+ and eight Au+0.40- atoms to form a mixture of edge, face, and corner-sharing AuBa4Au8 cuboctahedra. All Au–Au bond lengths are 2.97 Å.
BaAu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Ba–Au bond distances ranging from 3.45–3.51 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Ba and two equivalent Au atoms. Both Au–Au bond lengths are 3.13 Å.