Al(MoS2)12 crystallizes in the monoclinic Cm space group. There are nine inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(10), one S(13), one S(16), one S(4), and one S(7) atom to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded to one S(11), one S(14), one S(17), one S(2), one S(5), and one S(8) atom to form distorted MoS6 octahedra that share  a cornercorner with one Al(1)S4 tetrahedra,  an edgeedge with one Mo(4)S6 octahedra, and edges with two equivalent Mo(2)S6 octahedra. In the third Mo site, Mo(3) is bonded to one S(12), one S(15), one S(18), one S(3), one S(6), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra,  an edgeedge with one Mo(6)S6 octahedra, and edges with two equivalent Mo(3)S6 octahedra. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(14), two equivalent S(11), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one S(15), one S(2), two equivalent S(12), and two equivalent S(8) atoms. In the sixth Mo site, Mo(6) is bonded to one S(13), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form distorted edge-sharing MoS6 octahedra. In the seventh Mo site, Mo(7) is bonded to one S(16), one S(4), two equivalent S(10), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. In the eighth Mo site, Mo(8) is bonded in a 6-coordinate geometry to one S(17), one S(5), two equivalent S(11), and two equivalent S(8) atoms. In the ninth Mo site, Mo(9) is bonded in a 6-coordinate geometry to one S(18), one S(6), two equivalent S(12), and two equivalent S(9) atoms. Al(1) is bonded to one S(15), one S(17), and two equivalent S(12) atoms to form AlS4 tetrahedra that share corners with two equivalent Mo(2)S6 octahedra and corners with four equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mo(4) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(5) and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Mo(6) and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(7) and two equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Mo(8) and two equivalent Mo(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Mo(9) and two equivalent Mo(3) atoms. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(4), and one Mo(7) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(5), and one Mo(8) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(6), and one Mo(9) atom. In the tenth S site, S(10) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(6), and one Mo(7) atom. In the eleventh S site, S(11) is bonded in a trigonal non-coplanar geometry to one Mo(2), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded to one Mo(3), one Mo(5), one Mo(9), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the thirteenth S site, S(13) is bonded in a trigonal non-coplanar geometry to one Mo(6) and two equivalent Mo(1) atoms. In the fourteenth S site, S(14) is bonded in a trigonal non-coplanar geometry to one Mo(4) and two equivalent Mo(2) atoms. In the fifteenth S site, S(15) is bonded to one Mo(5), two equivalent Mo(3), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the sixteenth S site, S(16) is bonded in a trigonal non-coplanar geometry to one Mo(7) and two equivalent Mo(1) atoms. In the seventeenth S site, S(17) is bonded to one Mo(8), two equivalent Mo(2), and one Al(1) atom to form distorted corner-sharing SAlMo3 tetrahedra. In the eighteenth S site, S(18) is bonded in a trigonal non-coplanar geometry to one Mo(9) and two equivalent Mo(3) atoms.
Al(MoS2)12 crystallizes in the monoclinic Cm space group. There are nine inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(10), one S(13), one S(16), one S(4), and one S(7) atom to form distorted edge-sharing MoS6 octahedra. The Mo(1)-S(1) bond length is 2.38 Å. The Mo(1)-S(10) bond length is 2.54 Å. The Mo(1)-S(13) bond length is 2.52 Å. The Mo(1)-S(16) bond length is 2.54 Å. The Mo(1)-S(4) bond length is 2.37 Å. The Mo(1)-S(7) bond length is 2.36 Å. In the second Mo site, Mo(2) is bonded to one S(11), one S(14), one S(17), one S(2), one S(5), and one S(8) atom to form distorted MoS6 octahedra that share  a cornercorner with one Al(1)S4 tetrahedra,  an edgeedge with one Mo(4)S6 octahedra, and edges with two equivalent Mo(2)S6 octahedra. The Mo(2)-S(11) bond length is 2.56 Å. The Mo(2)-S(14) bond length is 2.50 Å. The Mo(2)-S(17) bond length is 2.60 Å. The Mo(2)-S(2) bond length is 2.37 Å. The Mo(2)-S(5) bond length is 2.35 Å. The Mo(2)-S(8) bond length is 2.36 Å. In the third Mo site, Mo(3) is bonded to one S(12), one S(15), one S(18), one S(3), one S(6), and one S(9) atom to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra,  an edgeedge with one Mo(6)S6 octahedra, and edges with two equivalent Mo(3)S6 octahedra. The Mo(3)-S(12) bond length is 2.60 Å. The Mo(3)-S(15) bond length is 2.61 Å. The Mo(3)-S(18) bond length is 2.52 Å. The Mo(3)-S(3) bond length is 2.34 Å. The Mo(3)-S(6) bond length is 2.36 Å. The Mo(3)-S(9) bond length is 2.35 Å. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(14), two equivalent S(11), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. The Mo(4)-S(1) bond length is 2.36 Å. The Mo(4)-S(14) bond length is 2.55 Å. Both Mo(4)-S(11) bond lengths are 2.52 Å. Both Mo(4)-S(7) bond lengths are 2.37 Å. In the fifth Mo site, Mo(5) is bonded in a 6-coordinate geometry to one S(15), one S(2), two equivalent S(12), and two equivalent S(8) atoms. The Mo(5)-S(15) bond length is 2.60 Å. The Mo(5)-S(2) bond length is 2.34 Å. Both Mo(5)-S(12) bond lengths are 2.61 Å. Both Mo(5)-S(8) bond lengths are 2.34 Å. In the sixth Mo site, Mo(6) is bonded to one S(13), one S(3), two equivalent S(10), and two equivalent S(9) atoms to form distorted edge-sharing MoS6 octahedra. The Mo(6)-S(13) bond length is 2.54 Å. The Mo(6)-S(3) bond length is 2.37 Å. Both Mo(6)-S(10) bond lengths are 2.53 Å. Both Mo(6)-S(9) bond lengths are 2.38 Å. In the seventh Mo site, Mo(7) is bonded to one S(16), one S(4), two equivalent S(10), and two equivalent S(7) atoms to form distorted edge-sharing MoS6 octahedra. The Mo(7)-S(16) bond length is 2.54 Å. The Mo(7)-S(4) bond length is 2.37 Å. Both Mo(7)-S(10) bond lengths are 2.52 Å. Both Mo(7)-S(7) bond lengths are 2.38 Å. In the eighth Mo site, Mo(8) is bonded in a 6-coordinate geometry to one S(17), one S(5), two equivalent S(11), and two equivalent S(8) atoms. The Mo(8)-S(17) bond length is 2.61 Å. The Mo(8)-S(5) bond length is 2.37 Å. Both Mo(8)-S(11) bond lengths are 2.53 Å. Both Mo(8)-S(8) bond lengths are 2.39 Å. In the ninth Mo site, Mo(9) is bonded in a 6-coordinate geometry to one S(18), one S(6), two equivalent S(12), and two equivalent S(9) atoms. The Mo(9)-S(18) bond length is 2.50 Å. The Mo(9)-S(6) bond length is 2.37 Å. Both Mo(9)-S(12) bond lengths are 2.61 Å. Both Mo(9)-S(9) bond lengths are 2.35 Å. Al(1) is bonded to one S(15), one S(17), and two equivalent S(12) atoms to form AlS4 tetrahedra that share corners with two equivalent Mo(2)S6 octahedra and corners with four equivalent Mo(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-64°. The Al(1)-S(15) bond length is 2.27 Å. The Al(1)-S(17) bond length is 2.27 Å. Both Al(1)-S(12) bond lengths are 2.27 Å. There are eighteen inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to one Mo(4) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(5) and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 3-coordinate geometry to one Mo(6) and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 3-coordinate geometry to one Mo(7) and two equivalent Mo(1) atoms. In the fifth S site, S(5) is bonded in a 3-coordinate geometry to one Mo(8) and two equivalent Mo(2) atoms. In the sixth S site, S(6) is bonded in a 3-coordinate geometry to one Mo(9) and two equivalent Mo(3) atoms. In the seventh S site, S(7) is bonded in a 3-coordinate geometry to one Mo(1), one Mo(4), and one Mo(7) atom. In the eighth S site, S(8) is bonded in a 3-coordinate geometry to one Mo(2), one Mo(5), and one Mo(8) atom. In the ninth S site, S(9) is bonded in a 3-coordinate geometry to one Mo(3), one Mo(6), and one Mo(9) atom. In the tenth S site, S(10) is bonded in a trigonal non-coplanar geometry to one Mo(1), one Mo(6), and one Mo(7) atom. In the eleventh S site, S(11) is bonded in a trigonal non-coplanar geometry to one Mo(2), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded to one Mo(3), one Mo(5), one Mo(9), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the thirteenth S site, S(13) is bonded in a trigonal non-coplanar geometry to one Mo(6) and two equivalent Mo(1) atoms. In the fourteenth S site, S(14) is bonded in a trigonal non-coplanar geometry to one Mo(4) and two equivalent Mo(2) atoms. In the fifteenth S site, S(15) is bonded to one Mo(5), two equivalent Mo(3), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the sixteenth S site, S(16) is bonded in a trigonal non-coplanar geometry to one Mo(7) and two equivalent Mo(1) atoms. In the seventeenth S site, S(17) is bonded to one Mo(8), two equivalent Mo(2), and one Al(1) atom to form distorted corner-sharing SAlMo3 tetrahedra. In the eighteenth S site, S(18) is bonded in a trigonal non-coplanar geometry to one Mo(9) and two equivalent Mo(3) atoms.