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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.
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.
CuTh2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.28–2.67 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+, one Cu1+, and one P5+ atom.