Mg2Ti3GaS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Ga(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1) and four equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ga(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. In the second Ti site, Ti(2) 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 Ga(1)S6 octahedra. Ga(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Ga trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Ga trigonal pyramids.
Mg2Ti3GaS8 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form MgS4 tetrahedra that share corners with three equivalent Ti(1)S6 octahedra, corners with three equivalent Ga(1)S6 octahedra, and corners with six equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. The Mg(1)-S(1) bond length is 2.48 Å. The Mg(1)-S(2) bond length is 2.41 Å. Both Mg(1)-S(3) 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) and four equivalent S(3) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ga(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. Both Ti(1)-S(1) bond lengths are 2.50 Å. All Ti(1)-S(3) bond lengths are 2.47 Å. In the second Ti site, Ti(2) 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 Ga(1)S6 octahedra. Both Ti(2)-S(1) bond lengths are 2.50 Å. Both Ti(2)-S(2) bond lengths are 2.47 Å. Both Ti(2)-S(3) bond lengths are 2.47 Å. Ga(1) is bonded to two equivalent S(2) and four equivalent S(3) atoms to form GaS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Ti(2)S6 octahedra. Both Ga(1)-S(2) bond lengths are 2.53 Å. All Ga(1)-S(3) bond lengths are 2.52 Å. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Mg(1), one Ti(1), and two equivalent Ti(2) atoms. In the second S site, S(2) is bonded to one Mg(1), two equivalent Ti(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Ga trigonal pyramids. In the third S site, S(3) is bonded to one Mg(1), one Ti(1), one Ti(2), and one Ga(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Ga trigonal pyramids.