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NbAu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nb2+ is bonded to twelve equivalent Au1- atoms to form a mixture of edge and face-sharing NbAu12 cuboctahedra. All Nb–Au bond lengths are 3.05 Å. Au1- is bonded in a 11-coordinate geometry to six equivalent Nb2+ and five equivalent Au1- atoms. There are three shorter (2.72 Å) and two longer (2.77 Å) Au–Au bond lengths.
Au2Nb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 10-coordinate geometry to eight equivalent Nb and two equivalent Au atoms. All Nb–Nb bond lengths are 2.87 Å. Both Nb–Au bond lengths are 3.07 Å. In the second Nb site, Nb is bonded in a 10-coordinate geometry to four equivalent Nb and five equivalent Au atoms. There are four shorter (2.87 Å) and one longer (3.11 Å) Nb–Au bond lengths. Au is bonded in a 10-coordinate geometry to six Nb and four equivalent Au atoms. All Au–Au bond lengths are 2.89 Å.
Nb3Au crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four equivalent Au atoms. Both Nb–Nb bond lengths are 2.63 Å. All Nb–Au bond lengths are 2.94 Å. Au is bonded to twelve equivalent Nb atoms to form a mixture of face and edge-sharing AuNb12 cuboctahedra.
Au2Nb3 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to six equivalent Au atoms. There are a spread of Nb–Au bond distances ranging from 2.85–3.02 Å. Au is bonded in a 12-coordinate geometry to nine equivalent Nb and three equivalent Au atoms. All Au–Au bond lengths are 2.74 Å.
Nb3Au crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and four equivalent Au atoms. Both Nb–Nb bond lengths are 2.92 Å. There are two shorter (2.91 Å) and two longer (3.21 Å) Nb–Au bond lengths. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. All Nb–Nb bond lengths are 2.83 Å. Au is bonded to eight equivalent Nb and four equivalent Au atoms to form a mixture of distorted face and corner-sharing AuNb8Au4 cuboctahedra. All Au–Au bond lengths are 2.83 Å.