The material structure described by Tb2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one S(1), one O(2), and four equivalent O(1) atoms. S(1) is bonded in a 6-coordinate geometry to five equivalent Tb(1) and one Ti(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.805
_cell_length_b   3.805
_cell_length_c   11.836
_cell_angle_alpha   99.250
_cell_angle_beta   99.250
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.878
_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
  Tb  Tb0  1  0.833  0.833  0.667  1.0
  Tb  Tb1  1  0.167  0.167  0.333  1.0
  Ti  Ti2  1  0.421  0.421  0.843  1.0
  Ti  Ti3  1  0.579  0.579  0.157  1.0
  S  S4  1  0.295  0.295  0.590  1.0
  S  S5  1  0.705  0.705  0.410  1.0
  O  O6  1  0.401  0.901  0.801  1.0
  O  O7  1  0.901  0.401  0.801  1.0
  O  O8  1  0.599  0.099  0.199  1.0
  O  O9  1  0.099  0.599  0.199  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by Tb2Ti2S2O5 crystallizes in the tetragonal I4/mmm space group. Tb(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one S(1), one O(2), and four equivalent O(1) atoms. S(1) is bonded in a 6-coordinate geometry to five equivalent Tb(1) and one Ti(1) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Tb(1) and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTb2Ti2 trigonal pyramids. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.805
_cell_length_b   3.805
_cell_length_c   11.836
_cell_angle_alpha   99.250
_cell_angle_beta   99.250
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.878
_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
  Tb  Tb0  1  0.833  0.833  0.667  1.0
  Tb  Tb1  1  0.167  0.167  0.333  1.0
  Ti  Ti2  1  0.421  0.421  0.843  1.0
  Ti  Ti3  1  0.579  0.579  0.157  1.0
  S  S4  1  0.295  0.295  0.590  1.0
  S  S5  1  0.705  0.705  0.410  1.0
  O  O6  1  0.401  0.901  0.801  1.0
  O  O7  1  0.901  0.401  0.801  1.0
  O  O8  1  0.599  0.099  0.199  1.0
  O  O9  1  0.099  0.599  0.199  1.0
  O  O10  1  0.500  0.500  0.000  1.0
[/CIF]
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