Mg2Ti3MnS8 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 Mn(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Mn trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms.
Mg2Ti3MnS8 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 Mn(1)S6 octahedra and corners with nine equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. The Mg(1)-S(2) bond length is 2.44 Å. All Mg(1)-S(1) bond lengths are 2.41 Å. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra, edges with two equivalent Mn(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Both Ti(1)-S(2) bond lengths are 2.51 Å. All Ti(1)-S(1) bond lengths are 2.47 Å. Mn(1) is bonded to six equivalent S(1) atoms to form MnS6 octahedra that share corners with six equivalent Mg(1)S4 tetrahedra and edges with six equivalent Ti(1)S6 octahedra. All Mn(1)-S(1) bond lengths are 2.54 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Mg(1), two equivalent Ti(1), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing SMgTi2Mn trigonal pyramids. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mg(1) and three equivalent Ti(1) atoms.