LiHoS2 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 Ho(1)S6 octahedra. The corner-sharing octahedra are not tilted. Ho(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form HoS6 octahedra that share corners with six equivalent Ho(1)S6 octahedra, edges with four equivalent Ho(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 Ho(1) atoms to form SLi2Ho4 octahedra that share corners with six equivalent S(1)Li2Ho4 octahedra, edges with four equivalent S(1)Li2Ho4 octahedra, and edges with eight equivalent S(2)Li4Ho2 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 Ho(1) atoms to form SLi4Ho2 octahedra that share corners with six equivalent S(2)Li4Ho2 octahedra, edges with four equivalent S(2)Li4Ho2 octahedra, and edges with eight equivalent S(1)Li2Ho4 octahedra. The corner-sharing octahedra are not tilted.
LiHoS2 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 Ho(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Li(1)-S(1) bond lengths are 2.65 Å. All Li(1)-S(2) bond lengths are 2.76 Å. Ho(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form HoS6 octahedra that share corners with six equivalent Ho(1)S6 octahedra, edges with four equivalent Ho(1)S6 octahedra, and edges with eight equivalent Li(1)S6 octahedra. The corner-sharing octahedra are not tilted. Both Ho(1)-S(2) bond lengths are 2.65 Å. All Ho(1)-S(1) bond lengths are 2.76 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and four equivalent Ho(1) atoms to form SLi2Ho4 octahedra that share corners with six equivalent S(1)Li2Ho4 octahedra, edges with four equivalent S(1)Li2Ho4 octahedra, and edges with eight equivalent S(2)Li4Ho2 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 Ho(1) atoms to form SLi4Ho2 octahedra that share corners with six equivalent S(2)Li4Ho2 octahedra, edges with four equivalent S(2)Li4Ho2 octahedra, and edges with eight equivalent S(1)Li2Ho4 octahedra. The corner-sharing octahedra are not tilted.