The compound described by TiO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Ti(1) is bonded to three equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO7 pentagonal bipyramids. 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 to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.844
_cell_length_b   4.996
_cell_length_c   9.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.498
_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  0.750  0.958  0.385  1.0
  Ti  Ti1  1  0.250  0.542  0.885  1.0
  Ti  Ti2  1  0.750  0.458  0.615  1.0
  Ti  Ti3  1  0.250  0.042  0.115  1.0
  Ti  Ti4  1  0.250  0.042  0.615  1.0
  Ti  Ti5  1  0.750  0.458  0.115  1.0
  Ti  Ti6  1  0.250  0.542  0.385  1.0
  Ti  Ti7  1  0.750  0.958  0.885  1.0
  O  O8  1  0.638  0.624  0.289  1.0
  O  O9  1  0.362  0.876  0.789  1.0
  O  O10  1  0.862  0.124  0.711  1.0
  O  O11  1  0.138  0.376  0.211  1.0
  O  O12  1  0.362  0.376  0.711  1.0
  O  O13  1  0.638  0.124  0.211  1.0
  O  O14  1  0.138  0.876  0.289  1.0
  O  O15  1  0.862  0.624  0.789  1.0
  O  O16  1  0.996  0.263  0.474  1.0
  O  O17  1  0.004  0.237  0.974  1.0
  O  O18  1  0.504  0.763  0.526  1.0
  O  O19  1  0.496  0.737  0.026  1.0
  O  O20  1  0.004  0.737  0.526  1.0
  O  O21  1  0.996  0.763  0.026  1.0
  O  O22  1  0.496  0.237  0.474  1.0
  O  O23  1  0.504  0.263  0.974  1.0
[/CIF]
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The compound described by TiO2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Ti(1) is bonded to three equivalent O(1) and four equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing TiO7 pentagonal bipyramids. 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 to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi4 tetrahedra. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.844
_cell_length_b   4.996
_cell_length_c   9.442
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   228.498
_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  0.750  0.958  0.385  1.0
  Ti  Ti1  1  0.250  0.542  0.885  1.0
  Ti  Ti2  1  0.750  0.458  0.615  1.0
  Ti  Ti3  1  0.250  0.042  0.115  1.0
  Ti  Ti4  1  0.250  0.042  0.615  1.0
  Ti  Ti5  1  0.750  0.458  0.115  1.0
  Ti  Ti6  1  0.250  0.542  0.385  1.0
  Ti  Ti7  1  0.750  0.958  0.885  1.0
  O  O8  1  0.638  0.624  0.289  1.0
  O  O9  1  0.362  0.876  0.789  1.0
  O  O10  1  0.862  0.124  0.711  1.0
  O  O11  1  0.138  0.376  0.211  1.0
  O  O12  1  0.362  0.376  0.711  1.0
  O  O13  1  0.638  0.124  0.211  1.0
  O  O14  1  0.138  0.876  0.289  1.0
  O  O15  1  0.862  0.624  0.789  1.0
  O  O16  1  0.996  0.263  0.474  1.0
  O  O17  1  0.004  0.237  0.974  1.0
  O  O18  1  0.504  0.763  0.526  1.0
  O  O19  1  0.496  0.737  0.026  1.0
  O  O20  1  0.004  0.737  0.526  1.0
  O  O21  1  0.996  0.763  0.026  1.0
  O  O22  1  0.496  0.237  0.474  1.0
  O  O23  1  0.504  0.263  0.974  1.0
[/CIF]
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