Mg2LuTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Lu(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. Lu(1) is bonded to six equivalent S(2) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and 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 Lu(1), and two equivalent Ti(1) atoms.
Mg2LuTi3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Mg(1) is bonded to one S(1) and three equivalent S(2) atoms to form MgS4 tetrahedra that share corners with three equivalent Lu(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. The Mg(1)-S(1) bond length is 2.48 Å. All Mg(1)-S(2) bond lengths are 2.43 Å. Lu(1) is bonded to six equivalent S(2) atoms to form LuS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. All Lu(1)-S(2) bond lengths are 2.65 Å. Ti(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Lu(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Both Ti(1)-S(1) bond lengths are 2.53 Å. All Ti(1)-S(2) bond lengths are 2.50 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and 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 Lu(1), and two equivalent Ti(1) atoms.