The material structure described by TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar 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   2.966
_cell_length_b   4.881
_cell_length_c   9.460
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.947
_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  0.250  0.571  0.637  1.0
  Ti  Ti1  1  0.750  0.429  0.363  1.0
  Ti  Ti2  1  0.750  0.071  0.863  1.0
  Ti  Ti3  1  0.250  0.929  0.137  1.0
  O  O4  1  0.250  0.294  0.471  1.0
  O  O5  1  0.750  0.706  0.529  1.0
  O  O6  1  0.750  0.794  0.029  1.0
  O  O7  1  0.250  0.206  0.971  1.0
  O  O8  1  0.250  0.637  0.268  1.0
  O  O9  1  0.750  0.363  0.732  1.0
  O  O10  1  0.750  0.137  0.232  1.0
  O  O11  1  0.250  0.863  0.768  1.0
[/CIF]
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The material structure described by TiO2 is beta Vanadium nitride-like structured and crystallizes in the orthorhombic Pnma space group. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a distorted trigonal planar geometry to three equivalent Ti(1) atoms. In the second O site, O(1) is bonded in a distorted trigonal non-coplanar 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   2.966
_cell_length_b   4.881
_cell_length_c   9.460
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   136.947
_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  0.250  0.571  0.637  1.0
  Ti  Ti1  1  0.750  0.429  0.363  1.0
  Ti  Ti2  1  0.750  0.071  0.863  1.0
  Ti  Ti3  1  0.250  0.929  0.137  1.0
  O  O4  1  0.250  0.294  0.471  1.0
  O  O5  1  0.750  0.706  0.529  1.0
  O  O6  1  0.750  0.794  0.029  1.0
  O  O7  1  0.250  0.206  0.971  1.0
  O  O8  1  0.250  0.637  0.268  1.0
  O  O9  1  0.750  0.363  0.732  1.0
  O  O10  1  0.750  0.137  0.232  1.0
  O  O11  1  0.250  0.863  0.768  1.0
[/CIF]
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