The compound described by TiO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. In the fourth O site, O(4) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.767
_cell_length_b   6.435
_cell_length_c   6.616
_cell_angle_alpha   106.182
_cell_angle_beta   90.000
_cell_angle_gamma   107.018
_symmetry_Int_Tables_number   1
_cell_volume   146.706
_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  0.195  0.391  0.284  1.0
  Ti  Ti1  1  0.900  0.800  0.290  1.0
  Ti  Ti2  1  0.805  0.609  0.716  1.0
  Ti  Ti3  1  0.100  0.200  0.710  1.0
  O  O4  1  0.942  0.883  0.630  1.0
  O  O5  1  0.362  0.724  0.293  1.0
  O  O6  1  0.867  0.734  0.995  1.0
  O  O7  1  0.058  0.117  0.370  1.0
  O  O8  1  0.263  0.527  0.652  1.0
  O  O9  1  0.133  0.266  0.005  1.0
  O  O10  1  0.737  0.473  0.347  1.0
  O  O11  1  0.638  0.276  0.707  1.0
[/CIF]
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The compound described by TiO2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), and three equivalent O(4) atoms. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ti(1) and one Ti(2) atom. In the fourth O site, O(4) is bonded to one Ti(2) and three equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.767
_cell_length_b   6.435
_cell_length_c   6.616
_cell_angle_alpha   106.182
_cell_angle_beta   90.000
_cell_angle_gamma   107.018
_symmetry_Int_Tables_number   1
_cell_volume   146.706
_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  0.195  0.391  0.284  1.0
  Ti  Ti1  1  0.900  0.800  0.290  1.0
  Ti  Ti2  1  0.805  0.609  0.716  1.0
  Ti  Ti3  1  0.100  0.200  0.710  1.0
  O  O4  1  0.942  0.883  0.630  1.0
  O  O5  1  0.362  0.724  0.293  1.0
  O  O6  1  0.867  0.734  0.995  1.0
  O  O7  1  0.058  0.117  0.370  1.0
  O  O8  1  0.263  0.527  0.652  1.0
  O  O9  1  0.133  0.266  0.005  1.0
  O  O10  1  0.737  0.473  0.347  1.0
  O  O11  1  0.638  0.276  0.707  1.0
[/CIF]
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