The compound described by TiO2 is Rutile-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   9.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   277.756
_cell_formula_units_Z   8
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  0.168  0.832  0.211  1.0
  Ti  Ti1  1  0.664  0.832  0.211  1.0
  Ti  Ti2  1  0.336  0.168  0.711  1.0
  Ti  Ti3  1  0.832  0.168  0.711  1.0
  Ti  Ti4  1  0.333  0.667  0.490  1.0
  Ti  Ti5  1  0.168  0.336  0.211  1.0
  Ti  Ti6  1  0.667  0.333  0.990  1.0
  Ti  Ti7  1  0.832  0.664  0.711  1.0
  O  O8  1  0.171  0.829  0.603  1.0
  O  O9  1  0.048  0.524  0.338  1.0
  O  O10  1  0.333  0.667  0.099  1.0
  O  O11  1  0.000  0.000  0.313  1.0
  O  O12  1  0.000  0.000  0.813  1.0
  O  O13  1  0.171  0.342  0.603  1.0
  O  O14  1  0.476  0.952  0.338  1.0
  O  O15  1  0.476  0.524  0.338  1.0
  O  O16  1  0.342  0.171  0.103  1.0
  O  O17  1  0.658  0.829  0.603  1.0
  O  O18  1  0.524  0.476  0.838  1.0
  O  O19  1  0.524  0.048  0.838  1.0
  O  O20  1  0.667  0.333  0.599  1.0
  O  O21  1  0.829  0.658  0.103  1.0
  O  O22  1  0.952  0.476  0.838  1.0
  O  O23  1  0.829  0.171  0.103  1.0
[/CIF]
.
The compound described by TiO2 is Rutile-like structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. In the second Ti site, Ti(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.947
_cell_length_b   5.947
_cell_length_c   9.068
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   277.756
_cell_formula_units_Z   8
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  0.168  0.832  0.211  1.0
  Ti  Ti1  1  0.664  0.832  0.211  1.0
  Ti  Ti2  1  0.336  0.168  0.711  1.0
  Ti  Ti3  1  0.832  0.168  0.711  1.0
  Ti  Ti4  1  0.333  0.667  0.490  1.0
  Ti  Ti5  1  0.168  0.336  0.211  1.0
  Ti  Ti6  1  0.667  0.333  0.990  1.0
  Ti  Ti7  1  0.832  0.664  0.711  1.0
  O  O8  1  0.171  0.829  0.603  1.0
  O  O9  1  0.048  0.524  0.338  1.0
  O  O10  1  0.333  0.667  0.099  1.0
  O  O11  1  0.000  0.000  0.313  1.0
  O  O12  1  0.000  0.000  0.813  1.0
  O  O13  1  0.171  0.342  0.603  1.0
  O  O14  1  0.476  0.952  0.338  1.0
  O  O15  1  0.476  0.524  0.338  1.0
  O  O16  1  0.342  0.171  0.103  1.0
  O  O17  1  0.658  0.829  0.603  1.0
  O  O18  1  0.524  0.476  0.838  1.0
  O  O19  1  0.524  0.048  0.838  1.0
  O  O20  1  0.667  0.333  0.599  1.0
  O  O21  1  0.829  0.658  0.103  1.0
  O  O22  1  0.952  0.476  0.838  1.0
  O  O23  1  0.829  0.171  0.103  1.0
[/CIF]
.