The material structure described by TiO2 crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three 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 file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   5.895
_cell_angle_alpha   61.429
_cell_angle_beta   61.429
_cell_angle_gamma   61.429
_symmetry_Int_Tables_number   1
_cell_volume   149.482
_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  0.242  0.242  0.242  1.0
  Ti  Ti1  1  0.631  0.099  0.631  1.0
  Ti  Ti2  1  0.631  0.631  0.099  1.0
  Ti  Ti3  1  0.099  0.631  0.631  1.0
  O  O4  1  0.870  0.365  0.365  1.0
  O  O5  1  0.365  0.365  0.870  1.0
  O  O6  1  0.365  0.870  0.365  1.0
  O  O7  1  0.382  0.382  0.382  1.0
  O  O8  1  0.865  0.865  0.865  1.0
  O  O9  1  0.874  0.423  0.874  1.0
  O  O10  1  0.874  0.874  0.423  1.0
  O  O11  1  0.423  0.874  0.874  1.0
[/CIF]
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The material structure described by TiO2 crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra and edges with four equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded in a distorted tetrahedral geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three 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 file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.895
_cell_length_b   5.895
_cell_length_c   5.895
_cell_angle_alpha   61.429
_cell_angle_beta   61.429
_cell_angle_gamma   61.429
_symmetry_Int_Tables_number   1
_cell_volume   149.482
_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  0.242  0.242  0.242  1.0
  Ti  Ti1  1  0.631  0.099  0.631  1.0
  Ti  Ti2  1  0.631  0.631  0.099  1.0
  Ti  Ti3  1  0.099  0.631  0.631  1.0
  O  O4  1  0.870  0.365  0.365  1.0
  O  O5  1  0.365  0.365  0.870  1.0
  O  O6  1  0.365  0.870  0.365  1.0
  O  O7  1  0.382  0.382  0.382  1.0
  O  O8  1  0.865  0.865  0.865  1.0
  O  O9  1  0.874  0.423  0.874  1.0
  O  O10  1  0.874  0.874  0.423  1.0
  O  O11  1  0.423  0.874  0.874  1.0
[/CIF]
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