Th7S12 crystallizes in the hexagonal P-6 space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(4) atoms. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to one S(1), one S(3), two equivalent S(4), and four equivalent S(2) atoms. In the third Th site, Th(3) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(3), and four equivalent S(1) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Th(2) and four equivalent Th(3) atoms to form distorted STh5 trigonal bipyramids that share corners with five equivalent S(3)Th4 tetrahedra, corners with two equivalent S(4)Th5 trigonal bipyramids, corners with four equivalent S(1)Th5 trigonal bipyramids, corners with four equivalent S(2)Th5 trigonal bipyramids, edges with two equivalent S(3)Th4 tetrahedra, edges with two equivalent S(2)Th5 trigonal bipyramids, edges with two equivalent S(4)Th5 trigonal bipyramids, and edges with four equivalent S(1)Th5 trigonal bipyramids. In the second S site, S(2) is bonded to one Th(3) and four equivalent Th(2) atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent S(3)Th4 tetrahedra, corners with four equivalent S(1)Th5 trigonal bipyramids, corners with four equivalent S(2)Th5 trigonal bipyramids, corners with five equivalent S(4)Th5 trigonal bipyramids, edges with two equivalent S(3)Th4 tetrahedra, edges with two equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(4)Th5 trigonal bipyramids, and edges with four equivalent S(2)Th5 trigonal bipyramids. In the third S site, S(3) is bonded to one Th(1), one Th(2), and two equivalent Th(3) atoms to form STh4 tetrahedra that share corners with four equivalent S(3)Th4 tetrahedra, corners with two equivalent S(2)Th5 trigonal bipyramids, corners with two equivalent S(4)Th5 trigonal bipyramids, corners with five equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(2)Th5 trigonal bipyramids, and edges with four equivalent S(4)Th5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Th(3), two equivalent Th(1), and two equivalent Th(2) atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent S(3)Th4 tetrahedra, corners with two equivalent S(1)Th5 trigonal bipyramids, corners with four equivalent S(4)Th5 trigonal bipyramids, corners with five equivalent S(2)Th5 trigonal bipyramids, edges with four equivalent S(3)Th4 tetrahedra, edges with two equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(2)Th5 trigonal bipyramids, and edges with four equivalent S(4)Th5 trigonal bipyramids.
Th7S12 crystallizes in the hexagonal P-6 space group. There are three inequivalent Th sites. In the first Th site, Th(1) is bonded in a 9-coordinate geometry to three equivalent S(3) and six equivalent S(4) atoms. All Th(1)-S(3) bond lengths are 2.80 Å. All Th(1)-S(4) bond lengths are 3.10 Å. In the second Th site, Th(2) is bonded in a 8-coordinate geometry to one S(1), one S(3), two equivalent S(4), and four equivalent S(2) atoms. The Th(2)-S(1) bond length is 2.96 Å. The Th(2)-S(3) bond length is 2.81 Å. Both Th(2)-S(4) bond lengths are 2.94 Å. There are two shorter (2.91 Å) and two longer (3.02 Å) Th(2)-S(2) bond lengths. In the third Th site, Th(3) is bonded in a 8-coordinate geometry to one S(2), one S(4), two equivalent S(3), and four equivalent S(1) atoms. The Th(3)-S(2) bond length is 3.00 Å. The Th(3)-S(4) bond length is 2.98 Å. Both Th(3)-S(3) bond lengths are 2.76 Å. All Th(3)-S(1) bond lengths are 2.95 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Th(2) and four equivalent Th(3) atoms to form distorted STh5 trigonal bipyramids that share corners with five equivalent S(3)Th4 tetrahedra, corners with two equivalent S(4)Th5 trigonal bipyramids, corners with four equivalent S(1)Th5 trigonal bipyramids, corners with four equivalent S(2)Th5 trigonal bipyramids, edges with two equivalent S(3)Th4 tetrahedra, edges with two equivalent S(2)Th5 trigonal bipyramids, edges with two equivalent S(4)Th5 trigonal bipyramids, and edges with four equivalent S(1)Th5 trigonal bipyramids. In the second S site, S(2) is bonded to one Th(3) and four equivalent Th(2) atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent S(3)Th4 tetrahedra, corners with four equivalent S(1)Th5 trigonal bipyramids, corners with four equivalent S(2)Th5 trigonal bipyramids, corners with five equivalent S(4)Th5 trigonal bipyramids, edges with two equivalent S(3)Th4 tetrahedra, edges with two equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(4)Th5 trigonal bipyramids, and edges with four equivalent S(2)Th5 trigonal bipyramids. In the third S site, S(3) is bonded to one Th(1), one Th(2), and two equivalent Th(3) atoms to form STh4 tetrahedra that share corners with four equivalent S(3)Th4 tetrahedra, corners with two equivalent S(2)Th5 trigonal bipyramids, corners with two equivalent S(4)Th5 trigonal bipyramids, corners with five equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(2)Th5 trigonal bipyramids, and edges with four equivalent S(4)Th5 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Th(3), two equivalent Th(1), and two equivalent Th(2) atoms to form distorted STh5 trigonal bipyramids that share corners with two equivalent S(3)Th4 tetrahedra, corners with two equivalent S(1)Th5 trigonal bipyramids, corners with four equivalent S(4)Th5 trigonal bipyramids, corners with five equivalent S(2)Th5 trigonal bipyramids, edges with four equivalent S(3)Th4 tetrahedra, edges with two equivalent S(1)Th5 trigonal bipyramids, edges with two equivalent S(2)Th5 trigonal bipyramids, and edges with four equivalent S(4)Th5 trigonal bipyramids.