The material structure described by MgNd2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. Nd(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. Ti(1) is bonded to one S(1), one O(2), and four equivalent O(1) atoms to form distorted corner-sharing TiSO5 square pyramids. S(1) is bonded to five equivalent Nd(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing SNd5Ti pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a linear geometry to four equivalent Mg(1) and 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   3.975
_cell_length_b   3.975
_cell_length_c   11.685
_cell_angle_alpha   99.792
_cell_angle_beta   99.792
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.172
_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  0.334  0.334  0.669  1.0
  Nd  Nd1  1  0.666  0.666  0.331  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.084  0.084  0.168  1.0
  Ti  Ti4  1  0.916  0.916  0.832  1.0
  S  S5  1  0.203  0.203  0.406  1.0
  S  S6  1  0.797  0.797  0.594  1.0
  O  O7  1  0.906  0.406  0.812  1.0
  O  O8  1  0.094  0.594  0.188  1.0
  O  O9  1  0.406  0.906  0.812  1.0
  O  O10  1  0.594  0.094  0.188  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by MgNd2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. Mg(1) is bonded in a distorted square co-planar geometry to four equivalent O(2) atoms. Nd(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. Ti(1) is bonded to one S(1), one O(2), and four equivalent O(1) atoms to form distorted corner-sharing TiSO5 square pyramids. S(1) is bonded to five equivalent Nd(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing SNd5Ti pentagonal pyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a linear geometry to four equivalent Mg(1) and 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   3.975
_cell_length_b   3.975
_cell_length_c   11.685
_cell_angle_alpha   99.792
_cell_angle_beta   99.792
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.172
_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  0.334  0.334  0.669  1.0
  Nd  Nd1  1  0.666  0.666  0.331  1.0
  Mg  Mg2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.084  0.084  0.168  1.0
  Ti  Ti4  1  0.916  0.916  0.832  1.0
  S  S5  1  0.203  0.203  0.406  1.0
  S  S6  1  0.797  0.797  0.594  1.0
  O  O7  1  0.906  0.406  0.812  1.0
  O  O8  1  0.094  0.594  0.188  1.0
  O  O9  1  0.406  0.906  0.812  1.0
  O  O10  1  0.594  0.094  0.188  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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