The material structure described by TiO2 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   8.711
_cell_length_c   3.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.705
_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  0.171  0.632  0.500  1.0
  Ti  Ti1  1  0.329  0.368  0.000  1.0
  Ti  Ti2  1  0.671  0.868  0.500  1.0
  Ti  Ti3  1  0.829  0.132  1.000  1.0
  O  O4  1  0.158  0.568  1.000  1.0
  O  O5  1  0.370  0.787  0.501  1.0
  O  O6  1  0.130  0.213  0.001  1.0
  O  O7  1  0.342  0.432  0.500  1.0
  O  O8  1  0.658  0.932  0.000  1.0
  O  O9  1  0.870  0.713  0.499  1.0
  O  O10  1  0.630  0.287  0.999  1.0
  O  O11  1  0.842  0.068  0.500  1.0
[/CIF]
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The material structure described by TiO2 crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded in a 5-coordinate geometry to two equivalent O(2) and three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   8.711
_cell_length_c   3.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.705
_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  0.171  0.632  0.500  1.0
  Ti  Ti1  1  0.329  0.368  0.000  1.0
  Ti  Ti2  1  0.671  0.868  0.500  1.0
  Ti  Ti3  1  0.829  0.132  1.000  1.0
  O  O4  1  0.158  0.568  1.000  1.0
  O  O5  1  0.370  0.787  0.501  1.0
  O  O6  1  0.130  0.213  0.001  1.0
  O  O7  1  0.342  0.432  0.500  1.0
  O  O8  1  0.658  0.932  0.000  1.0
  O  O9  1  0.870  0.713  0.499  1.0
  O  O10  1  0.630  0.287  0.999  1.0
  O  O11  1  0.842  0.068  0.500  1.0
[/CIF]
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