Mg2Y3TiS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. Y(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Y(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Y(1), and one Ti(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Y(1) atoms.
Mg2Y3TiS8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(2) and three equivalent S(1) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra and corners with nine equivalent Y(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 51-60°. The Mg(1)-S(2) bond length is 2.43 Å. All Mg(1)-S(1) bond lengths are 2.51 Å. Y(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form YS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Y(1)S6 octahedra. Both Y(1)-S(2) bond lengths are 2.70 Å. All Y(1)-S(1) bond lengths are 2.74 Å. Ti(1) is bonded to six equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Y(1)S6 octahedra. All Ti(1)-S(1) bond lengths are 2.56 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), two equivalent Y(1), and one Ti(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Y(1) atoms.