Al(MoS2)4 crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. Al(1) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third S site, S(3) is bonded to one Mo(2), two equivalent Mo(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Mo(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra.
Al(MoS2)4 crystallizes in the trigonal R3m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. The Mo(1)-S(1) bond length is 2.34 Å. The Mo(1)-S(4) bond length is 2.61 Å. Both Mo(1)-S(2) bond lengths are 2.36 Å. Both Mo(1)-S(3) bond lengths are 2.63 Å. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to three equivalent S(2) and three equivalent S(3) atoms. All Mo(2)-S(2) bond lengths are 2.37 Å. All Mo(2)-S(3) bond lengths are 2.64 Å. Al(1) is bonded in a tetrahedral geometry to one S(4) and three equivalent S(3) atoms. The Al(1)-S(4) bond length is 2.29 Å. All Al(1)-S(3) bond lengths are 2.29 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Mo(1) atoms. In the third S site, S(3) is bonded to one Mo(2), two equivalent Mo(1), and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra. In the fourth S site, S(4) is bonded to three equivalent Mo(1) and one Al(1) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra.