Mo7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), one S(14), one S(3), one S(6), and one S(8) atom. In the second Mo site, Mo(2) is bonded to one S(1), one S(15), one S(3), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(11), one S(3), one S(6), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(12), one S(2), one S(4), and one S(5) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the sixth Mo site, Mo(6) is bonded to one S(1), one S(13), one S(5), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the seventh Mo site, Mo(7) is bonded to one S(10), one S(14), one S(2), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the eighth Mo site, Mo(8) is bonded to one S(11), one S(15), one S(3), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the ninth Mo site, Mo(9) is bonded in a 5-coordinate geometry to one S(10), one S(12), one S(16), one S(4), and one S(8) atom. In the tenth Mo site, Mo(10) is bonded to one S(12), one S(13), one S(15), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the eleventh Mo site, Mo(11) is bonded to one S(11), one S(14), one S(16), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the twelfth Mo site, Mo(12) is bonded to one S(1), one S(11), one S(13), one S(15), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the thirteenth Mo site, Mo(13) is bonded to one S(10), one S(12), one S(14), one S(16), and one S(2) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the fourteenth Mo site, Mo(14) is bonded in a 5-coordinate geometry to one S(10), one S(13), one S(2), one S(4), and one S(5) atom. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(12), one Mo(2), one Mo(4), and one Mo(6) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(3), one Mo(5), and one Mo(7) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(8) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(14), one Mo(3), one Mo(5), and one Mo(9) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Mo(10), one Mo(14), one Mo(2), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(4), and one Mo(7) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(6), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(7), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(6), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(5), one Mo(7), and one Mo(9) atom. In the eleventh S site, S(11) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(12), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(13), one Mo(5), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(12), one Mo(14), and one Mo(6) atom. In the fourteenth S site, S(14) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(13), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(10), one Mo(12), one Mo(2), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(13), one Mo(3), and one Mo(9) atom.
Mo7S8 crystallizes in the triclinic P1 space group. There are fourteen inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one S(1), one S(14), one S(3), one S(6), and one S(8) atom. The Mo(1)-S(1) bond length is 2.46 Å. The Mo(1)-S(14) bond length is 2.55 Å. The Mo(1)-S(3) bond length is 2.41 Å. The Mo(1)-S(6) bond length is 2.34 Å. The Mo(1)-S(8) bond length is 2.69 Å. In the second Mo site, Mo(2) is bonded to one S(1), one S(15), one S(3), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(2)-S(1) bond length is 2.66 Å. The Mo(2)-S(15) bond length is 2.45 Å. The Mo(2)-S(3) bond length is 2.44 Å. The Mo(2)-S(5) bond length is 2.47 Å. The Mo(2)-S(7) bond length is 2.42 Å. In the third Mo site, Mo(3) is bonded to one S(16), one S(2), one S(4), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(3)-S(16) bond length is 2.45 Å. The Mo(3)-S(2) bond length is 2.49 Å. The Mo(3)-S(4) bond length is 2.49 Å. The Mo(3)-S(6) bond length is 2.35 Å. The Mo(3)-S(8) bond length is 2.48 Å. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(11), one S(3), one S(6), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(4)-S(1) bond length is 2.46 Å. The Mo(4)-S(11) bond length is 2.50 Å. The Mo(4)-S(3) bond length is 2.43 Å. The Mo(4)-S(6) bond length is 2.46 Å. The Mo(4)-S(9) bond length is 2.43 Å. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(12), one S(2), one S(4), and one S(5) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(5)-S(10) bond length is 2.42 Å. The Mo(5)-S(12) bond length is 2.44 Å. The Mo(5)-S(2) bond length is 2.45 Å. The Mo(5)-S(4) bond length is 2.62 Å. The Mo(5)-S(5) bond length is 2.56 Å. In the sixth Mo site, Mo(6) is bonded to one S(1), one S(13), one S(5), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(6)-S(1) bond length is 2.44 Å. The Mo(6)-S(13) bond length is 2.45 Å. The Mo(6)-S(5) bond length is 2.48 Å. The Mo(6)-S(7) bond length is 2.53 Å. The Mo(6)-S(9) bond length is 2.51 Å. In the seventh Mo site, Mo(7) is bonded to one S(10), one S(14), one S(2), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(7)-S(10) bond length is 2.56 Å. The Mo(7)-S(14) bond length is 2.54 Å. The Mo(7)-S(2) bond length is 2.35 Å. The Mo(7)-S(6) bond length is 2.45 Å. The Mo(7)-S(8) bond length is 2.55 Å. In the eighth Mo site, Mo(8) is bonded to one S(11), one S(15), one S(3), one S(7), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(8)-S(11) bond length is 2.41 Å. The Mo(8)-S(15) bond length is 2.40 Å. The Mo(8)-S(3) bond length is 2.48 Å. The Mo(8)-S(7) bond length is 2.50 Å. The Mo(8)-S(9) bond length is 2.52 Å. In the ninth Mo site, Mo(9) is bonded in a 5-coordinate geometry to one S(10), one S(12), one S(16), one S(4), and one S(8) atom. The Mo(9)-S(10) bond length is 2.54 Å. The Mo(9)-S(12) bond length is 2.42 Å. The Mo(9)-S(16) bond length is 2.40 Å. The Mo(9)-S(4) bond length is 2.47 Å. The Mo(9)-S(8) bond length is 2.64 Å. In the tenth Mo site, Mo(10) is bonded to one S(12), one S(13), one S(15), one S(5), and one S(7) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(10)-S(12) bond length is 2.51 Å. The Mo(10)-S(13) bond length is 2.49 Å. The Mo(10)-S(15) bond length is 2.38 Å. The Mo(10)-S(5) bond length is 2.62 Å. The Mo(10)-S(7) bond length is 2.42 Å. In the eleventh Mo site, Mo(11) is bonded to one S(11), one S(14), one S(16), one S(6), and one S(8) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(11)-S(11) bond length is 2.44 Å. The Mo(11)-S(14) bond length is 2.48 Å. The Mo(11)-S(16) bond length is 2.41 Å. The Mo(11)-S(6) bond length is 2.48 Å. The Mo(11)-S(8) bond length is 2.45 Å. In the twelfth Mo site, Mo(12) is bonded to one S(1), one S(11), one S(13), one S(15), and one S(9) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(12)-S(1) bond length is 2.50 Å. The Mo(12)-S(11) bond length is 2.41 Å. The Mo(12)-S(13) bond length is 2.43 Å. The Mo(12)-S(15) bond length is 2.49 Å. The Mo(12)-S(9) bond length is 2.44 Å. In the thirteenth Mo site, Mo(13) is bonded to one S(10), one S(12), one S(14), one S(16), and one S(2) atom to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. The Mo(13)-S(10) bond length is 2.50 Å. The Mo(13)-S(12) bond length is 2.41 Å. The Mo(13)-S(14) bond length is 2.51 Å. The Mo(13)-S(16) bond length is 2.49 Å. The Mo(13)-S(2) bond length is 2.46 Å. In the fourteenth Mo site, Mo(14) is bonded in a 5-coordinate geometry to one S(10), one S(13), one S(2), one S(4), and one S(5) atom. The Mo(14)-S(10) bond length is 2.82 Å. The Mo(14)-S(13) bond length is 2.43 Å. The Mo(14)-S(2) bond length is 2.32 Å. The Mo(14)-S(4) bond length is 2.50 Å. The Mo(14)-S(5) bond length is 2.49 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(12), one Mo(2), one Mo(4), and one Mo(6) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(3), one Mo(5), and one Mo(7) atom. In the third S site, S(3) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(2), one Mo(4), and one Mo(8) atom. In the fourth S site, S(4) is bonded in a 4-coordinate geometry to one Mo(14), one Mo(3), one Mo(5), and one Mo(9) atom. In the fifth S site, S(5) is bonded in a distorted pentagonal planar geometry to one Mo(10), one Mo(14), one Mo(2), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(4), and one Mo(7) atom. In the seventh S site, S(7) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(2), one Mo(6), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(11), one Mo(3), one Mo(7), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 4-coordinate geometry to one Mo(12), one Mo(4), one Mo(6), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a distorted pentagonal planar geometry to one Mo(13), one Mo(14), one Mo(5), one Mo(7), and one Mo(9) atom. In the eleventh S site, S(11) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(12), one Mo(4), and one Mo(8) atom. In the twelfth S site, S(12) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(13), one Mo(5), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 4-coordinate geometry to one Mo(10), one Mo(12), one Mo(14), and one Mo(6) atom. In the fourteenth S site, S(14) is bonded in a 4-coordinate geometry to one Mo(1), one Mo(11), one Mo(13), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a distorted rectangular see-saw-like geometry to one Mo(10), one Mo(12), one Mo(2), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a distorted rectangular see-saw-like geometry to one Mo(11), one Mo(13), one Mo(3), and one Mo(9) atom.