The structure described by TiO2 crystallizes in the tetragonal I4/m space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-29°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OTi4 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.775
_cell_length_b   6.436
_cell_length_c   6.435
_cell_angle_alpha   85.066
_cell_angle_beta   72.958
_cell_angle_gamma   72.938
_symmetry_Int_Tables_number   1
_cell_volume   142.919
_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  0.708  0.289  0.295  1.0
  Ti  Ti1  1  0.997  0.295  0.711  1.0
  Ti  Ti2  1  0.003  0.705  0.289  1.0
  Ti  Ti3  1  0.292  0.711  0.705  1.0
  O  O4  1  0.501  0.348  0.649  1.0
  O  O5  1  0.839  0.321  0.002  1.0
  O  O6  1  0.849  0.649  0.652  1.0
  O  O7  1  0.840  0.998  0.321  1.0
  O  O8  1  0.160  0.002  0.679  1.0
  O  O9  1  0.151  0.351  0.348  1.0
  O  O10  1  0.161  0.679  0.998  1.0
  O  O11  1  0.499  0.652  0.351  1.0
[/CIF]
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The structure described by TiO2 crystallizes in the tetragonal I4/m space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 11-29°. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ti(1) atoms to form a mixture of distorted corner and edge-sharing OTi4 tetrahedra. In the second O site, O(2) is bonded in a linear geometry to two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.775
_cell_length_b   6.436
_cell_length_c   6.435
_cell_angle_alpha   85.066
_cell_angle_beta   72.958
_cell_angle_gamma   72.938
_symmetry_Int_Tables_number   1
_cell_volume   142.919
_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  0.708  0.289  0.295  1.0
  Ti  Ti1  1  0.997  0.295  0.711  1.0
  Ti  Ti2  1  0.003  0.705  0.289  1.0
  Ti  Ti3  1  0.292  0.711  0.705  1.0
  O  O4  1  0.501  0.348  0.649  1.0
  O  O5  1  0.839  0.321  0.002  1.0
  O  O6  1  0.849  0.649  0.652  1.0
  O  O7  1  0.840  0.998  0.321  1.0
  O  O8  1  0.160  0.002  0.679  1.0
  O  O9  1  0.151  0.351  0.348  1.0
  O  O10  1  0.161  0.679  0.998  1.0
  O  O11  1  0.499  0.652  0.351  1.0
[/CIF]
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