The structure described by TiO2(SO4) crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with three equivalent S(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-50°. There are five 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 in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the CIF file [CIF]
data_TiSO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   8.738
_cell_length_c   11.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   522.382
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.250  0.029  0.609  1.0
  Ti  Ti1  1  0.250  0.471  0.109  1.0
  Ti  Ti2  1  0.750  0.971  0.391  1.0
  Ti  Ti3  1  0.750  0.529  0.891  1.0
  S  S4  1  0.750  0.217  0.712  1.0
  S  S5  1  0.750  0.283  0.212  1.0
  S  S6  1  0.250  0.783  0.288  1.0
  S  S7  1  0.250  0.717  0.788  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.000  0.500  0.000  1.0
  O  O12  1  0.750  0.213  0.095  1.0
  O  O13  1  0.750  0.287  0.595  1.0
  O  O14  1  0.250  0.787  0.905  1.0
  O  O15  1  0.250  0.713  0.405  1.0
  O  O16  1  0.250  0.833  0.690  1.0
  O  O17  1  0.250  0.667  0.190  1.0
  O  O18  1  0.750  0.167  0.310  1.0
  O  O19  1  0.750  0.333  0.810  1.0
  O  O20  1  0.521  0.118  0.733  1.0
  O  O21  1  0.979  0.382  0.233  1.0
  O  O22  1  0.021  0.882  0.267  1.0
  O  O23  1  0.479  0.618  0.767  1.0
  O  O24  1  0.479  0.882  0.267  1.0
  O  O25  1  0.021  0.618  0.767  1.0
  O  O26  1  0.979  0.118  0.733  1.0
  O  O27  1  0.521  0.382  0.233  1.0
  O  O28  1  0.750  0.754  0.919  1.0
  O  O29  1  0.750  0.746  0.419  1.0
  O  O30  1  0.250  0.246  0.081  1.0
  O  O31  1  0.250  0.254  0.581  1.0
[/CIF]
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The structure described by TiO2(SO4) crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent O(4) atoms to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with three equivalent S(1)O4 tetrahedra. The corner-sharing octahedra are not tilted. S(1) is bonded to one O(2), one O(3), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-50°. There are five 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 in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one S(1) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one Ti(1) atom. is represented by the CIF file [CIF]
data_TiSO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.300
_cell_length_b   8.738
_cell_length_c   11.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   522.382
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.250  0.029  0.609  1.0
  Ti  Ti1  1  0.250  0.471  0.109  1.0
  Ti  Ti2  1  0.750  0.971  0.391  1.0
  Ti  Ti3  1  0.750  0.529  0.891  1.0
  S  S4  1  0.750  0.217  0.712  1.0
  S  S5  1  0.750  0.283  0.212  1.0
  S  S6  1  0.250  0.783  0.288  1.0
  S  S7  1  0.250  0.717  0.788  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.000  0.500  0.000  1.0
  O  O12  1  0.750  0.213  0.095  1.0
  O  O13  1  0.750  0.287  0.595  1.0
  O  O14  1  0.250  0.787  0.905  1.0
  O  O15  1  0.250  0.713  0.405  1.0
  O  O16  1  0.250  0.833  0.690  1.0
  O  O17  1  0.250  0.667  0.190  1.0
  O  O18  1  0.750  0.167  0.310  1.0
  O  O19  1  0.750  0.333  0.810  1.0
  O  O20  1  0.521  0.118  0.733  1.0
  O  O21  1  0.979  0.382  0.233  1.0
  O  O22  1  0.021  0.882  0.267  1.0
  O  O23  1  0.479  0.618  0.767  1.0
  O  O24  1  0.479  0.882  0.267  1.0
  O  O25  1  0.021  0.618  0.767  1.0
  O  O26  1  0.979  0.118  0.733  1.0
  O  O27  1  0.521  0.382  0.233  1.0
  O  O28  1  0.750  0.754  0.919  1.0
  O  O29  1  0.750  0.746  0.419  1.0
  O  O30  1  0.250  0.246  0.081  1.0
  O  O31  1  0.250  0.254  0.581  1.0
[/CIF]
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