LiSmS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Sm(1)S6 octahedra. The corner-sharing octahedra are not tilted. Sm(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SmS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with four equivalent Sm(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and four equivalent Sm(1) atoms to form SLi2Sm4 octahedra that share corners with six equivalent S(1)Li2Sm4 octahedra, edges with four equivalent S(1)Li2Sm4 octahedra, and edges with eight equivalent S(2)Li4Sm2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Sm(1) atoms to form SLi4Sm2 octahedra that share corners with six equivalent S(2)Li4Sm2 octahedra, edges with four equivalent S(2)Li4Sm2 octahedra, and edges with eight equivalent S(1)Li2Sm4 octahedra. The corner-sharing octahedra are not tilted.
LiSmS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. Li(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with four equivalent Li(1)S6 octahedra, and edges with eight equivalent Sm(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-S(1) bond lengths are 2.72 Å. All Li(1)-S(2) bond lengths are 2.83 Å. Sm(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SmS6 octahedra that share corners with six equivalent Sm(1)S6 octahedra, edges with four equivalent Sm(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Sm(1)-S(2) bond lengths are 2.72 Å. All Sm(1)-S(1) bond lengths are 2.83 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and four equivalent Sm(1) atoms to form SLi2Sm4 octahedra that share corners with six equivalent S(1)Li2Sm4 octahedra, edges with four equivalent S(1)Li2Sm4 octahedra, and edges with eight equivalent S(2)Li4Sm2 octahedra. The corner-sharing octahedra are not tilted. In the second S site, S(2) is bonded to four equivalent Li(1) and two equivalent Sm(1) atoms to form SLi4Sm2 octahedra that share corners with six equivalent S(2)Li4Sm2 octahedra, edges with four equivalent S(2)Li4Sm2 octahedra, and edges with eight equivalent S(1)Li2Sm4 octahedra. The corner-sharing octahedra are not tilted.