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AuB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Au is bonded to twelve equivalent B atoms to form a mixture of distorted edge and face-sharing AuB12 cuboctahedra. All Au–B bond lengths are 2.74 Å. B is bonded in a distorted trigonal planar geometry to six equivalent Au and three equivalent B atoms. All B–B bond lengths are 1.74 Å.
Au3B is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to four equivalent Au1- and four equivalent B3+ atoms to form a mixture of distorted edge, face, and corner-sharing AuB4Au4 tetrahedra. All Au–Au bond lengths are 2.77 Å. All Au–B bond lengths are 2.77 Å. In the second Au1- site, Au1- is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms. B3+ is bonded in a body-centered cubic geometry to eight equivalent Au1- atoms.
BAu is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Au3+ is bonded to four equivalent B3- atoms to form corner-sharing AuB4 tetrahedra. There are three shorter (2.17 Å) and one longer (2.19 Å) Au–B bond lengths. B3- is bonded to four equivalent Au3+ atoms to form corner-sharing BAu4 tetrahedra.