The compound described by 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. is represented by the CIF card [CIF]
data_Nd2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.867
_cell_length_b   3.867
_cell_length_c   14.269
_cell_angle_alpha   97.787
_cell_angle_beta   97.787
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.390
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.363  0.363  0.727  1.0
  Nd  Nd1  1  0.637  0.637  0.273  1.0
  Mg  Mg2  1  0.750  0.250  0.500  1.0
  Ti  Ti3  1  0.065  0.065  0.130  1.0
  Ti  Ti4  1  0.935  0.935  0.870  1.0
  S  S5  1  0.193  0.193  0.387  1.0
  S  S6  1  0.807  0.807  0.613  1.0
  O  O7  1  0.910  0.410  0.821  1.0
  O  O8  1  0.089  0.589  0.178  1.0
  O  O9  1  0.411  0.911  0.822  1.0
  O  O10  1  0.590  0.090  0.179  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
.
The compound described by 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. is represented by the CIF card [CIF]
data_Nd2MgTi2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.867
_cell_length_b   3.867
_cell_length_c   14.269
_cell_angle_alpha   97.787
_cell_angle_beta   97.787
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.390
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nd  Nd0  1  0.363  0.363  0.727  1.0
  Nd  Nd1  1  0.637  0.637  0.273  1.0
  Mg  Mg2  1  0.750  0.250  0.500  1.0
  Ti  Ti3  1  0.065  0.065  0.130  1.0
  Ti  Ti4  1  0.935  0.935  0.870  1.0
  S  S5  1  0.193  0.193  0.387  1.0
  S  S6  1  0.807  0.807  0.613  1.0
  O  O7  1  0.910  0.410  0.821  1.0
  O  O8  1  0.089  0.589  0.178  1.0
  O  O9  1  0.411  0.911  0.822  1.0
  O  O10  1  0.590  0.090  0.179  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
.