Mg2Ti3MoS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(2)S6 octahedra, corners with three equivalent Mo(1)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Mo(1)S6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(1)MgTi2Mo trigonal pyramid,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and  an edgeedge with one S(3)MgTi3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(1), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(3)MgTi3 trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted SMgTi3 trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids.
Mg2Ti3MoS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(2)S6 octahedra, corners with three equivalent Mo(1)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. The Mg(1)-S(2) bond length is 2.42 Å. The Mg(1)-S(3) bond length is 2.41 Å. Both Mg(1)-S(1) bond lengths are 2.41 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Mo(1)S6 octahedra. Both Ti(1)-S(1) bond lengths are 2.49 Å. Both Ti(1)-S(2) bond lengths are 2.49 Å. Both Ti(1)-S(3) bond lengths are 2.49 Å. In the second Ti site, Ti(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mo(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Both Ti(2)-S(3) bond lengths are 2.49 Å. All Ti(2)-S(1) bond lengths are 2.49 Å. Mo(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form MoS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Both Mo(1)-S(2) bond lengths are 2.50 Å. All Mo(1)-S(1) bond lengths are 2.51 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(1)MgTi2Mo trigonal pyramid,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and  an edgeedge with one S(3)MgTi3 trigonal pyramid. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(1), and one Mo(1) atom to form distorted SMgTi2Mo trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(3)MgTi3 trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(2), and two equivalent Ti(1) atoms to form distorted SMgTi3 trigonal pyramids that share corners with three equivalent S(2)MgTi2Mo trigonal pyramids, corners with three equivalent S(3)MgTi3 trigonal pyramids, corners with six equivalent S(1)MgTi2Mo trigonal pyramids,  an edgeedge with one S(2)MgTi2Mo trigonal pyramid, and edges with two equivalent S(1)MgTi2Mo trigonal pyramids.