The material structure described by TiO2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.017
_cell_length_b   9.596
_cell_length_c   11.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.841
_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  0.750  0.518  0.868  1.0
  Ti  Ti1  1  0.250  0.736  0.655  1.0
  Ti  Ti2  1  0.750  0.764  0.155  1.0
  Ti  Ti3  1  0.250  0.982  0.368  1.0
  Ti  Ti4  1  0.750  0.018  0.632  1.0
  Ti  Ti5  1  0.250  0.236  0.845  1.0
  Ti  Ti6  1  0.750  0.264  0.345  1.0
  Ti  Ti7  1  0.250  0.482  0.132  1.0
  O  O8  1  0.750  0.595  0.044  1.0
  O  O9  1  0.250  0.625  0.811  1.0
  O  O10  1  0.250  0.633  0.231  1.0
  O  O11  1  0.750  0.651  0.594  1.0
  O  O12  1  0.250  0.849  0.094  1.0
  O  O13  1  0.750  0.867  0.731  1.0
  O  O14  1  0.750  0.875  0.311  1.0
  O  O15  1  0.250  0.905  0.544  1.0
  O  O16  1  0.750  0.095  0.456  1.0
  O  O17  1  0.250  0.125  0.689  1.0
  O  O18  1  0.250  0.133  0.269  1.0
  O  O19  1  0.750  0.151  0.906  1.0
  O  O20  1  0.250  0.349  0.406  1.0
  O  O21  1  0.750  0.367  0.769  1.0
  O  O22  1  0.750  0.375  0.189  1.0
  O  O23  1  0.250  0.405  0.956  1.0
[/CIF]
.
The material structure described by TiO2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(3), two equivalent O(2), and three equivalent O(1) atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 32-56°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the fourth O site, O(4) is bonded in a water-like geometry to two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.017
_cell_length_b   9.596
_cell_length_c   11.048
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   319.841
_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  0.750  0.518  0.868  1.0
  Ti  Ti1  1  0.250  0.736  0.655  1.0
  Ti  Ti2  1  0.750  0.764  0.155  1.0
  Ti  Ti3  1  0.250  0.982  0.368  1.0
  Ti  Ti4  1  0.750  0.018  0.632  1.0
  Ti  Ti5  1  0.250  0.236  0.845  1.0
  Ti  Ti6  1  0.750  0.264  0.345  1.0
  Ti  Ti7  1  0.250  0.482  0.132  1.0
  O  O8  1  0.750  0.595  0.044  1.0
  O  O9  1  0.250  0.625  0.811  1.0
  O  O10  1  0.250  0.633  0.231  1.0
  O  O11  1  0.750  0.651  0.594  1.0
  O  O12  1  0.250  0.849  0.094  1.0
  O  O13  1  0.750  0.867  0.731  1.0
  O  O14  1  0.750  0.875  0.311  1.0
  O  O15  1  0.250  0.905  0.544  1.0
  O  O16  1  0.750  0.095  0.456  1.0
  O  O17  1  0.250  0.125  0.689  1.0
  O  O18  1  0.250  0.133  0.269  1.0
  O  O19  1  0.750  0.151  0.906  1.0
  O  O20  1  0.250  0.349  0.406  1.0
  O  O21  1  0.750  0.367  0.769  1.0
  O  O22  1  0.750  0.375  0.189  1.0
  O  O23  1  0.250  0.405  0.956  1.0
[/CIF]
.