Al3(MoS2)8 crystallizes in the tetragonal P-4m2 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), two equivalent S(2), and three equivalent S(3) atoms. In the second Mo site, Mo(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with three equivalent Al(2)S4 tetrahedra, and edges with four equivalent Mo(2)S6 octahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent S(1) atoms to form AlS4 tetrahedra that share corners with eight equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. In the second Al site, Al(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with six equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(1) atom. 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 three equivalent Mo(1) and one Al(2) 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(2) and one Al(2) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra.
Al3(MoS2)8 crystallizes in the tetragonal P-4m2 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), two equivalent S(2), and three equivalent S(3) atoms. The Mo(1)-S(1) bond length is 2.31 Å. Both Mo(1)-S(2) bond lengths are 2.36 Å. There is one shorter (2.62 Å) and two longer (2.68 Å) Mo(1)-S(3) bond lengths. In the second Mo site, Mo(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form distorted MoS6 octahedra that share corners with two equivalent Al(1)S4 tetrahedra, corners with three equivalent Al(2)S4 tetrahedra, and edges with four equivalent Mo(2)S6 octahedra. The Mo(2)-S(2) bond length is 2.36 Å. Both Mo(2)-S(1) bond lengths are 2.31 Å. There are two shorter (2.64 Å) and one longer (2.70 Å) Mo(2)-S(4) bond length. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to four equivalent S(1) atoms to form AlS4 tetrahedra that share corners with eight equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Al(1)-S(1) bond lengths are 2.17 Å. In the second Al site, Al(2) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form AlS4 tetrahedra that share corners with six equivalent Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 63-65°. Both Al(2)-S(3) bond lengths are 2.31 Å. Both Al(2)-S(4) bond lengths are 2.33 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mo(1), two equivalent Mo(2), and one Al(1) atom. 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 three equivalent Mo(1) and one Al(2) 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(2) and one Al(2) atom to form a mixture of distorted corner and edge-sharing SAlMo3 tetrahedra.