MgY2Ti2S2O5 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent S(1) atoms to form corner-sharing MgS4 tetrahedra. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Y site, Y(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Y site, Y(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(2), and two equivalent O(3) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. S(1) is bonded in a distorted water-like geometry to two equivalent Mg(1) and four equivalent Y(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra.
MgY2Ti2S2O5 crystallizes in the tetragonal I-4m2 space group. Mg(1) is bonded to four equivalent S(1) atoms to form corner-sharing MgS4 tetrahedra. All Mg(1)-S(1) bond lengths are 2.49 Å. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(2), and two equivalent O(3) atoms. All Y(1)-S(1) bond lengths are 3.11 Å. Both Y(1)-O(2) bond lengths are 2.25 Å. Both Y(1)-O(3) bond lengths are 2.26 Å. In the second Y site, Y(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(2), and two equivalent O(3) atoms. All Y(1)-S(1) bond lengths are 3.11 Å. Both Y(1)-O(2) bond lengths are 2.25 Å. Both Y(1)-O(3) bond lengths are 2.26 Å. In the third Y site, Y(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(2), and two equivalent O(3) atoms. All Y(1)-S(1) bond lengths are 3.11 Å. Both Y(1)-O(2) bond lengths are 2.25 Å. Both Y(1)-O(3) bond lengths are 2.26 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(3) atoms. The Ti(1)-O(1) bond length is 1.83 Å. Both Ti(1)-O(2) bond lengths are 2.05 Å. Both Ti(1)-O(3) bond lengths are 2.04 Å. S(1) is bonded in a distorted water-like geometry to two equivalent Mg(1) and four equivalent Y(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the third O site, O(3) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra.