Li7(Mo3S4)4 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(13), one S(16), one S(4), and one S(8) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(10)S5 square pyramids, corners with two equivalent Mo(12)S5 square pyramids, corners with two equivalent Mo(5)S5 square pyramids, corners with three equivalent Mo(9)S5 square pyramids, and  an edgeedge with one Mo(2)S5 square pyramid. In the second Li site, Li(2) is bonded to one S(10), one S(3), one S(6), and one S(7) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(1)S5 square pyramids, corners with two equivalent Mo(7)S5 square pyramids,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one S(12), one S(13), one S(8), and one S(9) atom. In the fourth Li site, Li(4) is bonded to one S(11), one S(14), one S(15), and one S(6) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(10)S5 square pyramids, corners with two equivalent Mo(11)S5 square pyramids, corners with two equivalent Mo(6)S5 square pyramids,  a cornercorner with one Li(2)S4 trigonal pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one S(1), one S(12), one S(13), and one S(5) atom. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(1), one S(15), one S(4), and one S(9) atom. In the seventh Li site, Li(7) is bonded in a distorted see-saw-like geometry to one S(10), one S(16), one S(2), and one S(6) atom. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(15), one S(3), one S(4), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(1)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(16), one S(2), one S(5), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(9)S5 square pyramid, and  an edgeedge with one Li(1)S4 trigonal pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(11), one S(3), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(12), one S(4), one S(5), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(1)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(13), one S(2), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(14), one S(2), one S(3), and one S(6) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid, corners with two equivalent Li(4)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(14), one S(15), one S(3), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Li(4)S4 trigonal pyramid. In the eighth Mo site, Mo(8) is bonded to one S(12), one S(15), one S(4), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(1)S4 trigonal pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. In the ninth Mo site, Mo(9) is bonded to one S(12), one S(13), one S(16), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(5)S5 square pyramid. In the tenth Mo site, Mo(10) is bonded to one S(10), one S(14), one S(16), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids, corners with two equivalent Li(4)S4 trigonal pyramids,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(9)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. In the eleventh Mo site, Mo(11) is bonded to one S(1), one S(11), one S(12), one S(15), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Li(4)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. In the twelfth Mo site, Mo(12) is bonded to one S(10), one S(13), one S(14), one S(16), and one S(2) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), one Mo(1), one Mo(11), one Mo(3), and one Mo(4) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(7), one Mo(12), one Mo(2), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Li(2), one Mo(1), one Mo(3), one Mo(6), and one Mo(7) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Mo(1), one Mo(4), and one Mo(8) atom. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one Li(5), one Mo(2), one Mo(4), one Mo(5), and one Mo(9) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(7), one Mo(10), one Mo(2), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Li(2), one Mo(1), one Mo(3), one Mo(7), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Mo(10), one Mo(2), one Mo(5), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Li(3), one Li(6), one Mo(11), one Mo(3), one Mo(4), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Li(2), one Li(7), one Mo(10), one Mo(12), one Mo(5), and one Mo(6) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(4), one Mo(11), one Mo(3), and one Mo(7) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Mo(11), one Mo(4), one Mo(8), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Mo(12), one Mo(5), and one Mo(9) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Li(4), one Mo(10), one Mo(12), one Mo(6), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Li(4), one Li(6), one Mo(1), one Mo(11), one Mo(7), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a 6-coordinate geometry to one Li(1), one Li(7), one Mo(10), one Mo(12), one Mo(2), and one Mo(9) atom.
Li7(Mo3S4)4 crystallizes in the triclinic P1 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(13), one S(16), one S(4), and one S(8) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(10)S5 square pyramids, corners with two equivalent Mo(12)S5 square pyramids, corners with two equivalent Mo(5)S5 square pyramids, corners with three equivalent Mo(9)S5 square pyramids, and  an edgeedge with one Mo(2)S5 square pyramid. The Li(1)-S(13) bond length is 2.55 Å. The Li(1)-S(16) bond length is 2.53 Å. The Li(1)-S(4) bond length is 2.46 Å. The Li(1)-S(8) bond length is 2.49 Å. In the second Li site, Li(2) is bonded to one S(10), one S(3), one S(6), and one S(7) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(1)S5 square pyramids, corners with two equivalent Mo(7)S5 square pyramids,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. The Li(2)-S(10) bond length is 2.44 Å. The Li(2)-S(3) bond length is 2.43 Å. The Li(2)-S(6) bond length is 2.46 Å. The Li(2)-S(7) bond length is 2.43 Å. In the third Li site, Li(3) is bonded in a distorted see-saw-like geometry to one S(12), one S(13), one S(8), and one S(9) atom. The Li(3)-S(12) bond length is 2.57 Å. The Li(3)-S(13) bond length is 2.55 Å. The Li(3)-S(8) bond length is 2.40 Å. The Li(3)-S(9) bond length is 2.37 Å. In the fourth Li site, Li(4) is bonded to one S(11), one S(14), one S(15), and one S(6) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with two equivalent Mo(10)S5 square pyramids, corners with two equivalent Mo(11)S5 square pyramids, corners with two equivalent Mo(6)S5 square pyramids,  a cornercorner with one Li(2)S4 trigonal pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. The Li(4)-S(11) bond length is 2.53 Å. The Li(4)-S(14) bond length is 2.50 Å. The Li(4)-S(15) bond length is 2.44 Å. The Li(4)-S(6) bond length is 2.54 Å. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one S(1), one S(12), one S(13), and one S(5) atom. The Li(5)-S(1) bond length is 2.47 Å. The Li(5)-S(12) bond length is 2.43 Å. The Li(5)-S(13) bond length is 2.47 Å. The Li(5)-S(5) bond length is 2.41 Å. In the sixth Li site, Li(6) is bonded in a distorted see-saw-like geometry to one S(1), one S(15), one S(4), and one S(9) atom. The Li(6)-S(1) bond length is 2.38 Å. The Li(6)-S(15) bond length is 2.39 Å. The Li(6)-S(4) bond length is 2.51 Å. The Li(6)-S(9) bond length is 2.51 Å. In the seventh Li site, Li(7) is bonded in a distorted see-saw-like geometry to one S(10), one S(16), one S(2), and one S(6) atom. The Li(7)-S(10) bond length is 2.47 Å. The Li(7)-S(16) bond length is 2.46 Å. The Li(7)-S(2) bond length is 2.39 Å. The Li(7)-S(6) bond length is 2.45 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(15), one S(3), one S(4), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(1)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. The Mo(1)-S(1) bond length is 2.50 Å. The Mo(1)-S(15) bond length is 2.60 Å. The Mo(1)-S(3) bond length is 2.45 Å. The Mo(1)-S(4) bond length is 2.49 Å. The Mo(1)-S(7) bond length is 2.47 Å. In the second Mo site, Mo(2) is bonded to one S(16), one S(2), one S(5), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(9)S5 square pyramid, and  an edgeedge with one Li(1)S4 trigonal pyramid. The Mo(2)-S(16) bond length is 2.60 Å. The Mo(2)-S(2) bond length is 2.48 Å. The Mo(2)-S(5) bond length is 2.47 Å. The Mo(2)-S(6) bond length is 2.50 Å. The Mo(2)-S(8) bond length is 2.48 Å. In the third Mo site, Mo(3) is bonded to one S(1), one S(11), one S(3), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. The Mo(3)-S(1) bond length is 2.47 Å. The Mo(3)-S(11) bond length is 2.44 Å. The Mo(3)-S(3) bond length is 2.48 Å. The Mo(3)-S(7) bond length is 2.62 Å. The Mo(3)-S(9) bond length is 2.49 Å. In the fourth Mo site, Mo(4) is bonded to one S(1), one S(12), one S(4), one S(5), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Li(1)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. The Mo(4)-S(1) bond length is 2.47 Å. The Mo(4)-S(12) bond length is 2.50 Å. The Mo(4)-S(4) bond length is 2.47 Å. The Mo(4)-S(5) bond length is 2.64 Å. The Mo(4)-S(9) bond length is 2.48 Å. In the fifth Mo site, Mo(5) is bonded to one S(10), one S(13), one S(2), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. The Mo(5)-S(10) bond length is 2.50 Å. The Mo(5)-S(13) bond length is 2.49 Å. The Mo(5)-S(2) bond length is 2.45 Å. The Mo(5)-S(5) bond length is 2.47 Å. The Mo(5)-S(8) bond length is 2.62 Å. In the sixth Mo site, Mo(6) is bonded to one S(10), one S(14), one S(2), one S(3), and one S(6) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid, corners with two equivalent Li(4)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. The Mo(6)-S(10) bond length is 2.48 Å. The Mo(6)-S(14) bond length is 2.51 Å. The Mo(6)-S(2) bond length is 2.44 Å. The Mo(6)-S(3) bond length is 2.60 Å. The Mo(6)-S(6) bond length is 2.46 Å. In the seventh Mo site, Mo(7) is bonded to one S(11), one S(14), one S(15), one S(3), and one S(7) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid, corners with two equivalent Li(2)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(8)S5 square pyramid, and  an edgeedge with one Li(4)S4 trigonal pyramid. The Mo(7)-S(11) bond length is 2.45 Å. The Mo(7)-S(14) bond length is 2.62 Å. The Mo(7)-S(15) bond length is 2.48 Å. The Mo(7)-S(3) bond length is 2.48 Å. The Mo(7)-S(7) bond length is 2.47 Å. In the eighth Mo site, Mo(8) is bonded to one S(12), one S(15), one S(4), one S(7), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid,  a cornercorner with one Li(1)S4 trigonal pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(11)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(7)S5 square pyramid. The Mo(8)-S(12) bond length is 2.49 Å. The Mo(8)-S(15) bond length is 2.47 Å. The Mo(8)-S(4) bond length is 2.46 Å. The Mo(8)-S(7) bond length is 2.48 Å. The Mo(8)-S(9) bond length is 2.61 Å. In the ninth Mo site, Mo(9) is bonded to one S(12), one S(13), one S(16), one S(5), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(11)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid, and  an edgeedge with one Mo(5)S5 square pyramid. The Mo(9)-S(12) bond length is 2.63 Å. The Mo(9)-S(13) bond length is 2.51 Å. The Mo(9)-S(16) bond length is 2.47 Å. The Mo(9)-S(5) bond length is 2.49 Å. The Mo(9)-S(8) bond length is 2.48 Å. In the tenth Mo site, Mo(10) is bonded to one S(10), one S(14), one S(16), one S(6), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(12)S5 square pyramid,  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids, corners with two equivalent Li(4)S4 trigonal pyramids,  an edgeedge with one Mo(12)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid,  an edgeedge with one Mo(9)S5 square pyramid, and  an edgeedge with one Li(2)S4 trigonal pyramid. The Mo(10)-S(10) bond length is 2.61 Å. The Mo(10)-S(14) bond length is 2.46 Å. The Mo(10)-S(16) bond length is 2.48 Å. The Mo(10)-S(6) bond length is 2.49 Å. The Mo(10)-S(8) bond length is 2.52 Å. In the eleventh Mo site, Mo(11) is bonded to one S(1), one S(11), one S(12), one S(15), and one S(9) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(8)S5 square pyramid,  a cornercorner with one Mo(9)S5 square pyramid, corners with two equivalent Li(4)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(7)S5 square pyramid, and  an edgeedge with one Mo(8)S5 square pyramid. The Mo(11)-S(1) bond length is 2.61 Å. The Mo(11)-S(11) bond length is 2.46 Å. The Mo(11)-S(12) bond length is 2.52 Å. The Mo(11)-S(15) bond length is 2.49 Å. The Mo(11)-S(9) bond length is 2.47 Å. In the twelfth Mo site, Mo(12) is bonded to one S(10), one S(13), one S(14), one S(16), and one S(2) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(10)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid,  a cornercorner with one Mo(7)S5 square pyramid,  a cornercorner with one Li(2)S4 trigonal pyramid,  a cornercorner with one Li(4)S4 trigonal pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(10)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid,  an edgeedge with one Mo(6)S5 square pyramid, and  an edgeedge with one Mo(9)S5 square pyramid. The Mo(12)-S(10) bond length is 2.49 Å. The Mo(12)-S(13) bond length is 2.50 Å. The Mo(12)-S(14) bond length is 2.45 Å. The Mo(12)-S(16) bond length is 2.52 Å. The Mo(12)-S(2) bond length is 2.60 Å. There are sixteen inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(5), one Li(6), one Mo(1), one Mo(11), one Mo(3), and one Mo(4) atom. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(7), one Mo(12), one Mo(2), one Mo(5), and one Mo(6) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Li(2), one Mo(1), one Mo(3), one Mo(6), and one Mo(7) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(6), one Mo(1), one Mo(4), and one Mo(8) atom. In the fifth S site, S(5) is bonded in a 1-coordinate geometry to one Li(5), one Mo(2), one Mo(4), one Mo(5), and one Mo(9) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(7), one Mo(10), one Mo(2), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 5-coordinate geometry to one Li(2), one Mo(1), one Mo(3), one Mo(7), and one Mo(8) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Mo(10), one Mo(2), one Mo(5), and one Mo(9) atom. In the ninth S site, S(9) is bonded in a 6-coordinate geometry to one Li(3), one Li(6), one Mo(11), one Mo(3), one Mo(4), and one Mo(8) atom. In the tenth S site, S(10) is bonded in a 6-coordinate geometry to one Li(2), one Li(7), one Mo(10), one Mo(12), one Mo(5), and one Mo(6) atom. In the eleventh S site, S(11) is bonded in a 4-coordinate geometry to one Li(4), one Mo(11), one Mo(3), and one Mo(7) atom. In the twelfth S site, S(12) is bonded in a 6-coordinate geometry to one Li(3), one Li(5), one Mo(11), one Mo(4), one Mo(8), and one Mo(9) atom. In the thirteenth S site, S(13) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(5), one Mo(12), one Mo(5), and one Mo(9) atom. In the fourteenth S site, S(14) is bonded in a 5-coordinate geometry to one Li(4), one Mo(10), one Mo(12), one Mo(6), and one Mo(7) atom. In the fifteenth S site, S(15) is bonded in a 6-coordinate geometry to one Li(4), one Li(6), one Mo(1), one Mo(11), one Mo(7), and one Mo(8) atom. In the sixteenth S site, S(16) is bonded in a 6-coordinate geometry to one Li(1), one Li(7), one Mo(10), one Mo(12), one Mo(2), and one Mo(9) atom.