The material described by Y2Ti2O5S2 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one S(1), one O(1), and four equivalent O(2) atoms. S(1) is bonded in a 6-coordinate geometry to five equivalent Y(1) and one Ti(1) atom. There are two 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 distorted edge and corner-sharing OY2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_Y2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   3.796
_cell_length_c   11.853
_cell_angle_alpha   99.214
_cell_angle_beta   99.214
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.364
_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
  Y  Y0  1  0.667  0.667  0.333  1.0
  Y  Y1  1  0.333  0.333  0.667  1.0
  Ti  Ti2  1  0.921  0.921  0.843  1.0
  Ti  Ti3  1  0.079  0.079  0.157  1.0
  S  S4  1  0.795  0.795  0.590  1.0
  S  S5  1  0.205  0.205  0.410  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.401  0.901  0.802  1.0
  O  O8  1  0.099  0.599  0.198  1.0
  O  O9  1  0.901  0.401  0.802  1.0
  O  O10  1  0.599  0.099  0.198  1.0
[/CIF]
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The material described by Y2Ti2O5S2 crystallizes in the tetragonal I4/mmm space group. Y(1) is bonded in a 9-coordinate geometry to five equivalent S(1) and four equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one S(1), one O(1), and four equivalent O(2) atoms. S(1) is bonded in a 6-coordinate geometry to five equivalent Y(1) and one Ti(1) atom. There are two 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 distorted edge and corner-sharing OY2Ti2 trigonal pyramids. is represented by the CIF file [CIF]
data_Y2Ti2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.796
_cell_length_b   3.796
_cell_length_c   11.853
_cell_angle_alpha   99.214
_cell_angle_beta   99.214
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   166.364
_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
  Y  Y0  1  0.667  0.667  0.333  1.0
  Y  Y1  1  0.333  0.333  0.667  1.0
  Ti  Ti2  1  0.921  0.921  0.843  1.0
  Ti  Ti3  1  0.079  0.079  0.157  1.0
  S  S4  1  0.795  0.795  0.590  1.0
  S  S5  1  0.205  0.205  0.410  1.0
  O  O6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.401  0.901  0.802  1.0
  O  O8  1  0.099  0.599  0.198  1.0
  O  O9  1  0.901  0.401  0.802  1.0
  O  O10  1  0.599  0.099  0.198  1.0
[/CIF]
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