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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.
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.