Li2Mo3S4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Mo(3)S5 square pyramids, corners with two equivalent Mo(5)S5 square pyramids, corners with three equivalent Mo(1)S5 square pyramids, corners with three equivalent Mo(4)S5 square pyramids, and  an edgeedge with one Mo(2)S5 square pyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(4), one S(5), one S(6), and one S(7) atom. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(5), and one S(8) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(2)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(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(4), one S(5), 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(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)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(3)S5 square pyramid,  an edgeedge with one Mo(4)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 Li(1)S4 trigonal pyramid. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(3), one S(5), 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(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(4), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)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, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(4), one S(5), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(6)S5 square pyramid. In the sixth Mo site, Mo(6) is bonded to one S(1), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)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 Li(1)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(5)S5 square pyramid. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mo(1), one Mo(3), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Mo(3), one Mo(4), one Mo(5), and one Mo(6) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(4), one Mo(5), and one Mo(6) atom.
Li2Mo3S4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(3), one S(4), and one S(6) atom to form distorted LiS4 trigonal pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Mo(3)S5 square pyramids, corners with two equivalent Mo(5)S5 square pyramids, corners with three equivalent Mo(1)S5 square pyramids, corners with three equivalent Mo(4)S5 square pyramids, and  an edgeedge with one Mo(2)S5 square pyramid. The Li(1)-S(2) bond length is 2.63 Å. The Li(1)-S(3) bond length is 2.54 Å. The Li(1)-S(4) bond length is 2.44 Å. The Li(1)-S(6) bond length is 2.50 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(4), one S(5), one S(6), and one S(7) atom. The Li(2)-S(4) bond length is 2.43 Å. The Li(2)-S(5) bond length is 2.41 Å. The Li(2)-S(6) bond length is 2.44 Å. The Li(2)-S(7) bond length is 2.45 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(5), and one S(8) atom. The Li(3)-S(1) bond length is 2.42 Å. The Li(3)-S(3) bond length is 2.48 Å. The Li(3)-S(5) bond length is 2.48 Å. The Li(3)-S(8) bond length is 2.44 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one S(1), one S(2), one S(3), one S(6), one S(7), and one S(8) atom. The Li(4)-S(1) bond length is 2.66 Å. The Li(4)-S(2) bond length is 2.39 Å. The Li(4)-S(3) bond length is 2.88 Å. The Li(4)-S(6) bond length is 2.73 Å. The Li(4)-S(7) bond length is 2.37 Å. The Li(4)-S(8) bond length is 2.91 Å. There are six inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(3), one S(4), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(2)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(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. The Mo(1)-S(1) bond length is 2.49 Å. The Mo(1)-S(2) bond length is 2.48 Å. The Mo(1)-S(3) bond length is 2.50 Å. The Mo(1)-S(4) bond length is 2.48 Å. The Mo(1)-S(8) bond length is 2.65 Å. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(4), one S(5), 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(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)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(3)S5 square pyramid,  an edgeedge with one Mo(4)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 Li(1)S4 trigonal pyramid. The Mo(2)-S(1) bond length is 2.49 Å. The Mo(2)-S(2) bond length is 2.47 Å. The Mo(2)-S(4) bond length is 2.60 Å. The Mo(2)-S(5) bond length is 2.49 Å. The Mo(2)-S(6) bond length is 2.51 Å. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(3), one S(5), 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(2)S5 square pyramid,  a cornercorner with one Mo(5)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(4)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. The Mo(3)-S(1) bond length is 2.49 Å. The Mo(3)-S(2) bond length is 2.61 Å. The Mo(3)-S(3) bond length is 2.48 Å. The Mo(3)-S(5) bond length is 2.47 Å. The Mo(3)-S(7) bond length is 2.49 Å. In the fourth Mo site, Mo(4) is bonded to one S(2), one S(4), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)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, corners with three equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)S5 square pyramid,  an edgeedge with one Mo(3)S5 square pyramid,  an edgeedge with one Mo(5)S5 square pyramid, and  an edgeedge with one Mo(6)S5 square pyramid. The Mo(4)-S(2) bond length is 2.51 Å. The Mo(4)-S(4) bond length is 2.48 Å. The Mo(4)-S(6) bond length is 2.47 Å. The Mo(4)-S(7) bond length is 2.60 Å. The Mo(4)-S(8) bond length is 2.49 Å. In the fifth Mo site, Mo(5) is bonded to one S(3), one S(4), one S(5), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(1)S5 square pyramid,  a cornercorner with one Mo(3)S5 square pyramid,  a cornercorner with one Mo(4)S5 square pyramid,  a cornercorner with one Mo(6)S5 square pyramid, corners with two equivalent Li(1)S4 trigonal pyramids,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(6)S5 square pyramid. The Mo(5)-S(3) bond length is 2.48 Å. The Mo(5)-S(4) bond length is 2.50 Å. The Mo(5)-S(5) bond length is 2.61 Å. The Mo(5)-S(7) bond length is 2.47 Å. The Mo(5)-S(8) bond length is 2.51 Å. In the sixth Mo site, Mo(6) is bonded to one S(1), one S(5), one S(6), one S(7), and one S(8) atom to form distorted MoS5 square pyramids that share  a cornercorner with one Mo(2)S5 square pyramid,  a cornercorner with one Mo(3)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 Li(1)S4 trigonal pyramid,  an edgeedge with one Mo(1)S5 square pyramid,  an edgeedge with one Mo(2)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(5)S5 square pyramid. The Mo(6)-S(1) bond length is 2.66 Å. The Mo(6)-S(5) bond length is 2.48 Å. The Mo(6)-S(6) bond length is 2.47 Å. The Mo(6)-S(7) bond length is 2.48 Å. The Mo(6)-S(8) bond length is 2.50 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(6) atom. In the second S site, S(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(4), one Mo(1), one Mo(2), one Mo(3), and one Mo(4) atom. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), one Li(4), one Mo(1), one Mo(3), and one Mo(5) atom. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Mo(1), one Mo(2), one Mo(4), and one Mo(5) atom. In the fifth S site, S(5) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Mo(2), one Mo(3), one Mo(5), and one Mo(6) atom. In the sixth S site, S(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(4), one Mo(2), one Mo(4), and one Mo(6) atom. In the seventh S site, S(7) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Mo(3), one Mo(4), one Mo(5), and one Mo(6) atom. In the eighth S site, S(8) is bonded in a 6-coordinate geometry to one Li(3), one Li(4), one Mo(1), one Mo(4), one Mo(5), and one Mo(6) atom.