Mg(TiS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Ti(2)S6 octahedra and edges with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra and edges with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms.
Mg(TiS2)4 crystallizes in the trigonal R-3m space group. Mg(1) is bonded to six equivalent S(2) atoms to form MgS6 octahedra that share corners with six equivalent Ti(2)S6 octahedra and edges with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Mg(1)-S(2) bond lengths are 2.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share edges with two equivalent Mg(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Both Ti(1)-S(1) bond lengths are 2.45 Å. All Ti(1)-S(2) bond lengths are 2.47 Å. In the second Ti site, Ti(2) is bonded to six equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S6 octahedra and edges with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ti(2)-S(2) bond lengths are 2.44 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms.