MgTi2S5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. Ti(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing SMg2Ti2 tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Ti(1) atom.
MgTi2S5 crystallizes in the orthorhombic Pmmn space group. Mg(1) is bonded in a 6-coordinate geometry to two equivalent S(1) and four equivalent S(3) atoms. Both Mg(1)-S(1) bond lengths are 2.73 Å. All Mg(1)-S(3) bond lengths are 2.77 Å. Ti(1) is bonded to one S(1), one S(3), and three equivalent S(2) atoms to form a mixture of edge and corner-sharing TiS5 trigonal bipyramids. The Ti(1)-S(1) bond length is 2.44 Å. The Ti(1)-S(3) bond length is 2.20 Å. There are two shorter (2.37 Å) and one longer (2.51 Å) Ti(1)-S(2) bond length. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Mg(1) and two equivalent Ti(1) atoms to form distorted corner-sharing SMg2Ti2 tetrahedra. In the second S site, S(2) is bonded in a 3-coordinate geometry to three equivalent Ti(1) atoms. In the third S site, S(3) is bonded in a distorted trigonal planar geometry to two equivalent Mg(1) and one Ti(1) atom.