Mo9Tl2S11 crystallizes in the trigonal R-3c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. Tl(1) is bonded in a single-bond geometry to one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1) and three equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Tl(1) atom.
Mo9Tl2S11 crystallizes in the trigonal R-3c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. Both Mo(1)-S(1) bond lengths are 2.48 Å. Both Mo(1)-S(2) bond lengths are 2.44 Å. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(2)-S(1) bond length is 2.63 Å. The Mo(2)-S(3) bond length is 2.40 Å. There are a spread of Mo(2)-S(2) bond distances ranging from 2.45-2.51 Å. Tl(1) is bonded in a single-bond geometry to one S(3) atom. The Tl(1)-S(3) bond length is 2.96 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Mo(1) and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1) and three equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to three equivalent Mo(2) and one Tl(1) atom.