LiCoS2 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent Co(1)S6 octahedra, corners with two equivalent Li(1)S4 trigonal pyramids, edges with two equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 26-70°. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted CoS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with six equivalent Li(1)S4 trigonal pyramids, edges with six equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and two equivalent Co(1) atoms to form distorted SLi3Co2 trigonal bipyramids that share corners with five equivalent S(2)LiCo4 square pyramids, corners with four equivalent S(1)Li3Co2 trigonal bipyramids, edges with three equivalent S(2)LiCo4 square pyramids, and edges with two equivalent S(1)Li3Co2 trigonal bipyramids. In the second S site, S(2) is bonded to one Li(1) and four equivalent Co(1) atoms to form distorted SLiCo4 square pyramids that share corners with four equivalent S(2)LiCo4 square pyramids, corners with five equivalent S(1)Li3Co2 trigonal bipyramids, edges with four equivalent S(2)LiCo4 square pyramids, and edges with three equivalent S(1)Li3Co2 trigonal bipyramids.
LiCoS2 crystallizes in the monoclinic P2_1/m space group. Li(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent Co(1)S6 octahedra, corners with two equivalent Li(1)S4 trigonal pyramids, edges with two equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 26-70°. The Li(1)-S(2) bond length is 2.65 Å. There are two shorter (2.43 Å) and one longer (2.52 Å) Li(1)-S(1) bond length. Co(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted CoS6 octahedra that share corners with two equivalent Co(1)S6 octahedra, corners with six equivalent Li(1)S4 trigonal pyramids, edges with six equivalent Co(1)S6 octahedra, and edges with two equivalent Li(1)S4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. Both Co(1)-S(1) bond lengths are 2.29 Å. There are a spread of Co(1)-S(2) bond distances ranging from 2.23-2.32 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Li(1) and two equivalent Co(1) atoms to form distorted SLi3Co2 trigonal bipyramids that share corners with five equivalent S(2)LiCo4 square pyramids, corners with four equivalent S(1)Li3Co2 trigonal bipyramids, edges with three equivalent S(2)LiCo4 square pyramids, and edges with two equivalent S(1)Li3Co2 trigonal bipyramids. In the second S site, S(2) is bonded to one Li(1) and four equivalent Co(1) atoms to form distorted SLiCo4 square pyramids that share corners with four equivalent S(2)LiCo4 square pyramids, corners with five equivalent S(1)Li3Co2 trigonal bipyramids, edges with four equivalent S(2)LiCo4 square pyramids, and edges with three equivalent S(1)Li3Co2 trigonal bipyramids.