PbMo6S8 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(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Pb(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Pb(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Pb(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Pb(1) atom.
PbMo6S8 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(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(1)-S(2) bond length is 2.39 Å. The Mo(1)-S(3) bond length is 2.44 Å. The Mo(1)-S(4) bond length is 2.47 Å. There is one shorter (2.50 Å) and one longer (2.63 Å) Mo(1)-S(1) bond length. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(2)-S(1) bond length is 2.48 Å. The Mo(2)-S(2) bond length is 2.44 Å. The Mo(2)-S(3) bond length is 2.51 Å. There is one shorter (2.55 Å) and one longer (2.63 Å) Mo(2)-S(4) bond length. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(3)-S(1) bond length is 2.48 Å. The Mo(3)-S(2) bond length is 2.39 Å. The Mo(3)-S(4) bond length is 2.45 Å. There is one shorter (2.52 Å) and one longer (2.62 Å) Mo(3)-S(3) bond length. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Both Pb(1)-S(1) bond lengths are 3.12 Å. Both Pb(1)-S(2) bond lengths are 2.85 Å. Both Pb(1)-S(3) bond lengths are 3.18 Å. Both Pb(1)-S(4) bond lengths are 3.18 Å. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Pb(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and one Pb(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Pb(1) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), two equivalent Mo(2), and one Pb(1) atom.