LiMoS2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Mo(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and faces with two equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the second Li site, Li(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted LiS6 octahedra that share corners with eight equivalent Mo(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, corners with eight equivalent Li(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms.
LiMoS2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted LiS6 octahedra that share corners with four equivalent Mo(1)S6 octahedra, edges with two equivalent Li(1)S6 octahedra, edges with four equivalent Li(2)S6 octahedra, and faces with two equivalent Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 44-53°. The Li(1)-S(2) bond length is 2.57 Å. The Li(1)-S(4) bond length is 2.57 Å. There is one shorter (2.53 Å) and one longer (2.58 Å) Li(1)-S(1) bond length. There is one shorter (2.60 Å) and one longer (2.65 Å) Li(1)-S(3) bond length. In the second Li site, Li(2) is bonded to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms to form distorted LiS6 octahedra that share corners with eight equivalent Mo(1)S6 octahedra, edges with two equivalent Li(2)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. The Li(2)-S(1) bond length is 2.59 Å. The Li(2)-S(3) bond length is 2.54 Å. There is one shorter (2.57 Å) and one longer (2.62 Å) Li(2)-S(2) bond length. There is one shorter (2.53 Å) and one longer (2.64 Å) Li(2)-S(4) bond length. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with four equivalent Li(1)S6 octahedra, corners with eight equivalent Li(2)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 36-56°. The Mo(1)-S(2) bond length is 2.48 Å. The Mo(1)-S(4) bond length is 2.45 Å. Both Mo(1)-S(1) bond lengths are 2.39 Å. There is one shorter (2.56 Å) and one longer (2.59 Å) Mo(1)-S(3) bond length. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one S(1), one S(3), two equivalent S(2), and two equivalent S(4) atoms. The Mo(2)-S(1) bond length is 2.39 Å. The Mo(2)-S(3) bond length is 2.57 Å. There is one shorter (2.37 Å) and one longer (2.47 Å) Mo(2)-S(2) bond length. There is one shorter (2.44 Å) and one longer (2.62 Å) Mo(2)-S(4) bond length. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the second S site, S(2) is bonded to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms to form distorted edge-sharing SLi3Mo3 pentagonal pyramids. In the third S site, S(3) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), one Mo(2), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a 6-coordinate geometry to one Li(1), two equivalent Li(2), one Mo(1), and two equivalent Mo(2) atoms.