Mo12PbSnS16 crystallizes in the triclinic P-1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(7) atom 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(3), one S(4), one S(6), and one S(8) atom 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(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(6), one S(7), and two equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the sixth Mo site, Mo(6) is bonded to one S(4), one S(5), one S(8), and two equivalent S(2) 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(2), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. Sn(1) is bonded in a distorted body-centered cubic geometry to two equivalent S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. There are eight 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(5), and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(4), two equivalent Mo(6), and one Pb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Mo(5), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(6), and one Pb(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Mo(6), and one Pb(1) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), and one Sn(1) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Sn(1) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Pb(1) atom.
Mo12PbSnS16 crystallizes in the triclinic P-1 space group. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), one S(5), and one S(7) atom to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(1)-S(2) bond length is 2.48 Å. The Mo(1)-S(3) bond length is 2.53 Å. The Mo(1)-S(4) bond length is 2.56 Å. The Mo(1)-S(5) bond length is 2.44 Å. The Mo(1)-S(7) bond length is 2.40 Å. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), one S(4), one S(6), and one S(8) atom 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(3) bond length is 2.57 Å. The Mo(2)-S(4) bond length is 2.52 Å. The Mo(2)-S(6) bond length is 2.44 Å. The Mo(2)-S(8) bond length is 2.40 Å. In the third Mo site, Mo(3) is bonded to one S(1), one S(4), one S(5), one S(6), and one S(7) atom to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(3)-S(1) bond length is 2.44 Å. The Mo(3)-S(4) bond length is 2.47 Å. The Mo(3)-S(5) bond length is 2.52 Å. The Mo(3)-S(6) bond length is 2.58 Å. The Mo(3)-S(7) bond length is 2.41 Å. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(3), one S(5), one S(6), and one S(8) atom to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(4)-S(2) bond length is 2.44 Å. The Mo(4)-S(3) bond length is 2.47 Å. The Mo(4)-S(5) bond length is 2.58 Å. The Mo(4)-S(6) bond length is 2.53 Å. The Mo(4)-S(8) bond length is 2.40 Å. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(6), one S(7), and two equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(5)-S(3) bond length is 2.44 Å. The Mo(5)-S(6) bond length is 2.47 Å. The Mo(5)-S(7) bond length is 2.39 Å. There is one shorter (2.51 Å) and one longer (2.55 Å) Mo(5)-S(1) bond length. In the sixth Mo site, Mo(6) is bonded to one S(4), one S(5), one S(8), and two equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. The Mo(6)-S(4) bond length is 2.44 Å. The Mo(6)-S(5) bond length is 2.46 Å. The Mo(6)-S(8) bond length is 2.38 Å. There is one shorter (2.50 Å) and one longer (2.56 Å) Mo(6)-S(2) bond length. Pb(1) is bonded in a body-centered cubic geometry to two equivalent S(2), two equivalent S(4), two equivalent S(5), and two equivalent S(8) atoms. Both Pb(1)-S(2) bond lengths are 3.15 Å. Both Pb(1)-S(4) bond lengths are 3.15 Å. Both Pb(1)-S(5) bond lengths are 3.14 Å. Both Pb(1)-S(8) bond lengths are 2.82 Å. Sn(1) is bonded in a distorted body-centered cubic geometry to two equivalent S(1), two equivalent S(3), two equivalent S(6), and two equivalent S(7) atoms. Both Sn(1)-S(1) bond lengths are 3.13 Å. Both Sn(1)-S(3) bond lengths are 3.13 Å. Both Sn(1)-S(6) bond lengths are 3.12 Å. Both Sn(1)-S(7) bond lengths are 2.80 Å. There are eight 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(5), and one Sn(1) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(4), two equivalent Mo(6), and one Pb(1) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(4), one Mo(5), and one Sn(1) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), one Mo(6), and one Pb(1) atom. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(3), one Mo(4), one Mo(6), and one Pb(1) atom. In the sixth S site, S(6) is bonded in a 5-coordinate geometry to one Mo(2), one Mo(3), one Mo(4), one Mo(5), and one Sn(1) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(3), one Mo(5), and one Sn(1) atom. In the eighth S site, S(8) is bonded in a 4-coordinate geometry to one Mo(2), one Mo(4), one Mo(6), and one Pb(1) atom.