Mo3S4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing MoS6 octahedra. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(3), two equivalent Mo(1), and two equivalent Mo(2) atoms.
Mo3S4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted edge-sharing MoS6 octahedra. The Mo(1)-S(1) bond length is 2.48 Å. The Mo(1)-S(3) bond length is 2.45 Å. There is one shorter (2.55 Å) and one longer (2.56 Å) Mo(1)-S(2) bond length. There is one shorter (2.38 Å) and one longer (2.39 Å) Mo(1)-S(4) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(2), one S(3), two equivalent S(1), and two equivalent S(4) atoms. The Mo(2)-S(2) bond length is 2.65 Å. The Mo(2)-S(3) bond length is 2.38 Å. There is one shorter (2.39 Å) and one longer (2.41 Å) Mo(2)-S(1) bond length. There is one shorter (2.55 Å) and one longer (2.56 Å) Mo(2)-S(4) bond length. In the third Mo site, Mo(3) 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(3)-S(1) bond length is 2.41 Å. The Mo(3)-S(4) bond length is 2.51 Å. There is one shorter (2.60 Å) and one longer (2.64 Å) Mo(3)-S(2) bond length. There is one shorter (2.38 Å) and one longer (2.41 Å) Mo(3)-S(3) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(3), two equivalent Mo(1), and two equivalent Mo(2) atoms.