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ThB12 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Th–B bond lengths are 2.83 Å. B is bonded in a 7-coordinate geometry to two equivalent Th and five equivalent B atoms. There is one shorter (1.75 Å) and four longer (1.81 Å) B–B bond length.
ThB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Th–B bond lengths are 3.02 Å. B is bonded in a 1-coordinate geometry to four equivalent Th and five equivalent B atoms. There is one shorter (1.62 Å) and four longer (1.76 Å) B–B bond length.
Th3B is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Th is bonded to eight equivalent Th and four equivalent B atoms to form distorted ThTh8B4 cuboctahedra that share corners with twelve equivalent ThTh8B4 cuboctahedra, edges with eight equivalent BTh12 cuboctahedra, edges with sixteen equivalent ThTh8B4 cuboctahedra, faces with four equivalent BTh12 cuboctahedra, and faces with fourteen equivalent ThTh8B4 cuboctahedra. All Th–Th bond lengths are 3.30 Å. All Th–B bond lengths are 3.30 Å. B is bonded to twelve equivalent Th atoms to form BTh12 cuboctahedra that share corners with twelve equivalent BTh12 cuboctahedra, edges with twenty-four equivalent ThTh8B4 cuboctahedra, faces with six equivalent BTh12 cuboctahedra, and faces with twelve equivalent ThTh8B4 cuboctahedra.