Ti(MoS2)2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing MoS6 octahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ti(1), one Mo(2), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Mo(1), and one Mo(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Mo(1), and two equivalent Mo(2) atoms.
Ti(MoS2)2 crystallizes in the monoclinic Cm space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent Mo(1), one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. Both Ti(1)-Mo(1) bond lengths are 2.80 Å. The Ti(1)-S(1) bond length is 2.40 Å. The Ti(1)-S(3) bond length is 2.62 Å. Both Ti(1)-S(2) bond lengths are 2.40 Å. Both Ti(1)-S(4) bond lengths are 2.56 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms. The Mo(1)-S(2) bond length is 2.41 Å. The Mo(1)-S(4) bond length is 2.61 Å. Both Mo(1)-S(1) bond lengths are 2.39 Å. Both Mo(1)-S(3) bond lengths are 2.57 Å. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form edge-sharing MoS6 octahedra. The Mo(2)-S(1) bond length is 2.48 Å. The Mo(2)-S(2) bond length is 2.39 Å. Both Mo(2)-S(3) bond lengths are 2.47 Å. Both Mo(2)-S(4) bond lengths are 2.48 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Ti(1), one Mo(2), and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to two equivalent Ti(1), one Mo(1), and one Mo(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(1), two equivalent Mo(1), and two equivalent Mo(2) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Ti(1), one Mo(1), and two equivalent Mo(2) atoms.