MgTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Mg(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 Mg(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SMg3Ti3 pentagonal pyramids.
MgTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with twelve equivalent Ti(1)S6 octahedra, edges with six equivalent Mg(1)S6 octahedra, and faces with two equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mg(1)-S(1) bond lengths are 2.57 Å. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Mg(1)S6 octahedra, edges with six equivalent Ti(1)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti(1)-S(1) bond lengths are 2.53 Å. S(1) is bonded to three equivalent Mg(1) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing SMg3Ti3 pentagonal pyramids.