The crystal structure described by TiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbca space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 21-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.459
_cell_length_c   9.194
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.446
_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  0.138  0.403  0.629  1.0
  Ti  Ti1  1  0.638  0.597  0.871  1.0
  Ti  Ti2  1  0.362  0.903  0.371  1.0
  Ti  Ti3  1  0.862  0.097  0.129  1.0
  Ti  Ti4  1  0.862  0.597  0.371  1.0
  Ti  Ti5  1  0.362  0.403  0.129  1.0
  Ti  Ti6  1  0.638  0.097  0.629  1.0
  Ti  Ti7  1  0.138  0.903  0.871  1.0
  O  O8  1  0.465  0.390  0.730  1.0
  O  O9  1  0.965  0.610  0.770  1.0
  O  O10  1  0.035  0.890  0.270  1.0
  O  O11  1  0.535  0.110  0.230  1.0
  O  O12  1  0.535  0.610  0.270  1.0
  O  O13  1  0.035  0.390  0.230  1.0
  O  O14  1  0.965  0.110  0.730  1.0
  O  O15  1  0.465  0.890  0.770  1.0
  O  O16  1  0.817  0.851  0.990  1.0
  O  O17  1  0.317  0.149  0.510  1.0
  O  O18  1  0.683  0.351  0.010  1.0
  O  O19  1  0.183  0.649  0.490  1.0
  O  O20  1  0.183  0.149  0.010  1.0
  O  O21  1  0.683  0.851  0.490  1.0
  O  O22  1  0.317  0.649  0.990  1.0
  O  O23  1  0.817  0.351  0.510  1.0
[/CIF]
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The crystal structure described by TiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pbca space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 21-56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a T-shaped geometry to three equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.459
_cell_length_c   9.194
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   258.446
_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  0.138  0.403  0.629  1.0
  Ti  Ti1  1  0.638  0.597  0.871  1.0
  Ti  Ti2  1  0.362  0.903  0.371  1.0
  Ti  Ti3  1  0.862  0.097  0.129  1.0
  Ti  Ti4  1  0.862  0.597  0.371  1.0
  Ti  Ti5  1  0.362  0.403  0.129  1.0
  Ti  Ti6  1  0.638  0.097  0.629  1.0
  Ti  Ti7  1  0.138  0.903  0.871  1.0
  O  O8  1  0.465  0.390  0.730  1.0
  O  O9  1  0.965  0.610  0.770  1.0
  O  O10  1  0.035  0.890  0.270  1.0
  O  O11  1  0.535  0.110  0.230  1.0
  O  O12  1  0.535  0.610  0.270  1.0
  O  O13  1  0.035  0.390  0.230  1.0
  O  O14  1  0.965  0.110  0.730  1.0
  O  O15  1  0.465  0.890  0.770  1.0
  O  O16  1  0.817  0.851  0.990  1.0
  O  O17  1  0.317  0.149  0.510  1.0
  O  O18  1  0.683  0.351  0.010  1.0
  O  O19  1  0.183  0.649  0.490  1.0
  O  O20  1  0.183  0.149  0.010  1.0
  O  O21  1  0.683  0.851  0.490  1.0
  O  O22  1  0.317  0.649  0.990  1.0
  O  O23  1  0.817  0.351  0.510  1.0
[/CIF]
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