The material structure described by TiO2 is Rutile structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are two 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 planar geometry to one Ti(1) and 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   2.973
_cell_length_b   4.649
_cell_length_c   4.649
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   64.261
_cell_formula_units_Z   2
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
  O  O0  1  0.500  0.305  0.195  1.0
  O  O1  1  1.000  0.195  0.695  1.0
  O  O2  1  1.000  0.805  0.305  1.0
  O  O3  1  0.500  0.695  0.805  1.0
  Ti  Ti4  1  0.000  0.500  1.000  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
[/CIF]
.
The material structure described by TiO2 is Rutile structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are two 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 planar geometry to one Ti(1) and 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   2.973
_cell_length_b   4.649
_cell_length_c   4.649
_cell_angle_alpha   90.001
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   64.261
_cell_formula_units_Z   2
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
  O  O0  1  0.500  0.305  0.195  1.0
  O  O1  1  1.000  0.195  0.695  1.0
  O  O2  1  1.000  0.805  0.305  1.0
  O  O3  1  0.500  0.695  0.805  1.0
  Ti  Ti4  1  0.000  0.500  1.000  1.0
  Ti  Ti5  1  0.500  0.000  0.500  1.0
[/CIF]
.