Mg(TiS2)2 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 52°. 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 corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SMg2Ti3 square pyramids. 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)2 crystallizes in the monoclinic P2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MgS6 octahedra that share corners with four equivalent Ti(2)S6 octahedra, edges with two equivalent Mg(1)S6 octahedra, edges with four equivalent Ti(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles are 52°. Both Mg(1)-S(2) bond lengths are 2.49 Å. All Mg(1)-S(1) bond lengths are 2.58 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 corners with eight equivalent Ti(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. Both Ti(1)-S(1) bond lengths are 2.55 Å. All Ti(1)-S(2) bond lengths are 2.46 Å. In the second Ti site, Ti(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with four equivalent Mg(1)S6 octahedra, corners with eight equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and faces with two equivalent Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. Both Ti(2)-S(2) bond lengths are 2.51 Å. All Ti(2)-S(1) bond lengths are 2.50 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1), one Ti(1), and two equivalent Ti(2) atoms to form a mixture of distorted corner and edge-sharing SMg2Ti3 square pyramids. 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.