The compound described by TiO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1,2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   7.241
_cell_length_c   2.968
_cell_angle_alpha   78.178
_cell_angle_beta   90.003
_cell_angle_gamma   91.918
_symmetry_Int_Tables_number   1
_cell_volume   98.980
_cell_formula_units_Z   3
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  0.520  0.316  0.338  1.0
  Ti  Ti1  1  0.480  0.683  0.655  1.0
  Ti  Ti2  1  0.000  0.999  0.997  1.0
  O  O3  1  0.815  0.127  0.432  1.0
  O  O4  1  0.703  0.450  0.771  1.0
  O  O5  1  0.692  0.805  0.094  1.0
  O  O6  1  0.309  0.194  0.899  1.0
  O  O7  1  0.298  0.548  0.222  1.0
  O  O8  1  0.185  0.871  0.560  1.0
[/CIF]
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The compound described by TiO2 is Rutile-like structured and crystallizes in the triclinic P1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1,2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(3) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1,2) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1,2) atoms. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1,2) and two equivalent Ti(3) atoms. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.708
_cell_length_b   7.241
_cell_length_c   2.968
_cell_angle_alpha   78.178
_cell_angle_beta   90.003
_cell_angle_gamma   91.918
_symmetry_Int_Tables_number   1
_cell_volume   98.980
_cell_formula_units_Z   3
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  0.520  0.316  0.338  1.0
  Ti  Ti1  1  0.480  0.683  0.655  1.0
  Ti  Ti2  1  0.000  0.999  0.997  1.0
  O  O3  1  0.815  0.127  0.432  1.0
  O  O4  1  0.703  0.450  0.771  1.0
  O  O5  1  0.692  0.805  0.094  1.0
  O  O6  1  0.309  0.194  0.899  1.0
  O  O7  1  0.298  0.548  0.222  1.0
  O  O8  1  0.185  0.871  0.560  1.0
[/CIF]
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