LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Li(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids.
LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to six equivalent S(1) atoms to form LiS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Li(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Li(1)-S(1) bond lengths are 2.56 Å. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Li(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti(1)-S(1) bond lengths are 2.47 Å. S(1) is bonded to three equivalent Li(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids.