LiBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. S(1) is bonded to three equivalent Li(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SLi3Bi3 octahedra. The corner-sharing octahedra are not tilted.
LiBiS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with six equivalent Bi(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li(1)-S(1) bond lengths are 2.73 Å. Bi(1) is bonded to six equivalent S(1) atoms to form BiS6 octahedra that share corners with six equivalent Li(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and edges with six equivalent Bi(1)S6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi(1)-S(1) bond lengths are 2.82 Å. S(1) is bonded to three equivalent Li(1) and three equivalent Bi(1) atoms to form a mixture of edge and corner-sharing SLi3Bi3 octahedra. The corner-sharing octahedra are not tilted.