MgNd2Ti2S2O5 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 two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent Nd(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing ONd2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing ONd2Ti2 tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ti(1) atoms.
MgNd2Ti2S2O5 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 2.50 Å. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. All Nd(1)-S(1) bond lengths are 3.16 Å. Both Nd(1)-O(1) bond lengths are 2.34 Å. Both Nd(1)-O(2) bond lengths are 2.35 Å. In the second Nd site, Nd(1) is bonded in a 4-coordinate geometry to four equivalent S(1), two equivalent O(1), and two equivalent O(2) atoms. All Nd(1)-S(1) bond lengths are 3.16 Å. Both Nd(1)-O(1) bond lengths are 2.34 Å. Both Nd(1)-O(2) bond lengths are 2.35 Å. Ti(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. The Ti(1)-O(3) bond length is 1.82 Å. Both Ti(1)-O(1) bond lengths are 2.05 Å. Both Ti(1)-O(2) bond lengths are 2.05 Å. S(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent Nd(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing ONd2Ti2 tetrahedra. In the second O site, O(2) is bonded to two equivalent Nd(1) and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing ONd2Ti2 tetrahedra. In the third O site, O(3) is bonded in a linear geometry to two equivalent Ti(1) atoms.