ThS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(2) is bonded to five equivalent Th(1) atoms to form distorted STh5 trigonal bipyramids that share corners with eight equivalent S(1)Th4 tetrahedra, corners with eight equivalent S(2)Th5 trigonal bipyramids, edges with six equivalent S(1)Th4 tetrahedra, and edges with six equivalent S(2)Th5 trigonal bipyramids. In the second S site, S(1) is bonded to four equivalent Th(1) atoms to form STh4 tetrahedra that share corners with eight equivalent S(1)Th4 tetrahedra, corners with eight equivalent S(2)Th5 trigonal bipyramids, edges with two equivalent S(1)Th4 tetrahedra, and edges with six equivalent S(2)Th5 trigonal bipyramids.
ThS2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 9-coordinate geometry to four equivalent S(1) and five equivalent S(2) atoms. There are a spread of Th(1)-S(1) bond distances ranging from 2.81-2.86 Å. There are a spread of Th(1)-S(2) bond distances ranging from 2.93-3.28 Å. There are two inequivalent S sites. In the first S site, S(2) is bonded to five equivalent Th(1) atoms to form distorted STh5 trigonal bipyramids that share corners with eight equivalent S(1)Th4 tetrahedra, corners with eight equivalent S(2)Th5 trigonal bipyramids, edges with six equivalent S(1)Th4 tetrahedra, and edges with six equivalent S(2)Th5 trigonal bipyramids. In the second S site, S(1) is bonded to four equivalent Th(1) atoms to form STh4 tetrahedra that share corners with eight equivalent S(1)Th4 tetrahedra, corners with eight equivalent S(2)Th5 trigonal bipyramids, edges with two equivalent S(1)Th4 tetrahedra, and edges with six equivalent S(2)Th5 trigonal bipyramids.