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CuTh2 is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Cu atoms. All Th–Cu bond lengths are 3.09 Å. Cu is bonded in a 10-coordinate geometry to eight equivalent Th and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.89 Å.
ThCu6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.90–3.41 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to nineteen Cu atoms. There are a spread of Th–Cu bond distances ranging from 2.91–3.40 Å. There are twelve inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.25 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Th and eight Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–3.21 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.80 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Th and nine Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.79 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.69 Å. In the sixth Cu site, Cu is bonded in a 2-coordinate geometry to four Th and ten Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. In the seventh Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the eighth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th and seven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.45–2.58 Å. In the ninth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the tenth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.71 Å) Cu–Cu bond lengths. In the eleventh Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra. In the twelfth Cu site, Cu is bonded to three Th and nine Cu atoms to form a mixture of face, edge, and corner-sharing CuTh3Cu9 cuboctahedra.
ThCu2 is hexagonal omega structure-like structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded to twelve equivalent Cu atoms to form a mixture of face and edge-sharing ThCu12 cuboctahedra. All Th–Cu bond lengths are 3.07 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Cu atoms. All Cu–Cu bond lengths are 2.54 Å.
CuTh2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted q6 geometry to five equivalent Th and six equivalent Cu atoms. There are three shorter (3.10 Å) and two longer (3.12 Å) Th–Th bond lengths. All Th–Cu bond lengths are 3.47 Å. Cu is bonded in a 12-coordinate geometry to twelve equivalent Th and two equivalent Cu atoms. Both Cu–Cu bond lengths are 3.12 Å.