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ThAu3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Au atoms to form a mixture of face and corner-sharing ThAu12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.27 Å) Th–Au bond lengths. Au is bonded in a 4-coordinate geometry to four equivalent Th atoms.
ThAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.06 Å) and six longer (3.54 Å) Th–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Th and four equivalent Au atoms to form a mixture of distorted edge, corner, and face-sharing AuTh4Au4 tetrahedra. All Au–Au bond lengths are 3.06 Å. In the second Au site, Au is bonded in a 8-coordinate geometry to six equivalent Th and eight equivalent Au atoms.