The compound described by TiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ti site, Ti(3) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(3) atoms. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the eighth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   10.675
_cell_length_c   17.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.300
_cell_formula_units_Z   16
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  0.217  0.100  1.0
  Ti  Ti1  1  0.250  0.283  0.600  1.0
  Ti  Ti2  1  0.750  0.783  0.900  1.0
  Ti  Ti3  1  0.750  0.717  0.400  1.0
  Ti  Ti4  1  0.750  0.498  0.171  1.0
  Ti  Ti5  1  0.750  0.002  0.671  1.0
  Ti  Ti6  1  0.250  0.502  0.829  1.0
  Ti  Ti7  1  0.250  0.998  0.329  1.0
  Ti  Ti8  1  0.750  0.304  0.922  1.0
  Ti  Ti9  1  0.750  0.196  0.422  1.0
  Ti  Ti10  1  0.250  0.696  0.078  1.0
  Ti  Ti11  1  0.250  0.804  0.578  1.0
  Ti  Ti12  1  0.750  0.978  0.146  1.0
  Ti  Ti13  1  0.750  0.522  0.646  1.0
  Ti  Ti14  1  0.250  0.022  0.854  1.0
  Ti  Ti15  1  0.250  0.478  0.354  1.0
  O  O16  1  0.250  0.028  0.083  1.0
  O  O17  1  0.250  0.472  0.583  1.0
  O  O18  1  0.750  0.972  0.917  1.0
  O  O19  1  0.750  0.528  0.417  1.0
  O  O20  1  0.750  0.458  0.277  1.0
  O  O21  1  0.750  0.042  0.777  1.0
  O  O22  1  0.250  0.542  0.723  1.0
  O  O23  1  0.250  0.958  0.223  1.0
  O  O24  1  0.250  0.383  0.141  1.0
  O  O25  1  0.250  0.117  0.641  1.0
  O  O26  1  0.750  0.617  0.859  1.0
  O  O27  1  0.750  0.883  0.359  1.0
  O  O28  1  0.750  0.169  0.162  1.0
  O  O29  1  0.750  0.331  0.662  1.0
  O  O30  1  0.250  0.831  0.838  1.0
  O  O31  1  0.250  0.669  0.338  1.0
  O  O32  1  0.250  0.416  0.935  1.0
  O  O33  1  0.250  0.084  0.435  1.0
  O  O34  1  0.750  0.584  0.065  1.0
  O  O35  1  0.750  0.916  0.565  1.0
  O  O36  1  0.750  0.812  0.110  1.0
  O  O37  1  0.750  0.688  0.610  1.0
  O  O38  1  0.250  0.188  0.890  1.0
  O  O39  1  0.250  0.312  0.390  1.0
  O  O40  1  0.750  0.249  0.026  1.0
  O  O41  1  0.750  0.251  0.526  1.0
  O  O42  1  0.250  0.751  0.974  1.0
  O  O43  1  0.250  0.749  0.474  1.0
  O  O44  1  0.250  0.612  0.181  1.0
  O  O45  1  0.250  0.888  0.681  1.0
  O  O46  1  0.750  0.388  0.819  1.0
  O  O47  1  0.750  0.112  0.319  1.0
[/CIF]
.
The compound described by TiO2 is Hydrophilite-like structured and crystallizes in the orthorhombic Pnma space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(7) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to one O(2), one O(5), two equivalent O(3), and two equivalent O(8) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the third Ti site, Ti(3) is bonded to one O(7), one O(8), two equivalent O(5), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(6), two equivalent O(1), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(3) atoms. In the second O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(3) atoms. In the third O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(2) atoms. In the fifth O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(4) atoms. In the sixth O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(4) atoms. In the seventh O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the eighth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.967
_cell_length_b   10.675
_cell_length_c   17.531
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   555.300
_cell_formula_units_Z   16
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  0.217  0.100  1.0
  Ti  Ti1  1  0.250  0.283  0.600  1.0
  Ti  Ti2  1  0.750  0.783  0.900  1.0
  Ti  Ti3  1  0.750  0.717  0.400  1.0
  Ti  Ti4  1  0.750  0.498  0.171  1.0
  Ti  Ti5  1  0.750  0.002  0.671  1.0
  Ti  Ti6  1  0.250  0.502  0.829  1.0
  Ti  Ti7  1  0.250  0.998  0.329  1.0
  Ti  Ti8  1  0.750  0.304  0.922  1.0
  Ti  Ti9  1  0.750  0.196  0.422  1.0
  Ti  Ti10  1  0.250  0.696  0.078  1.0
  Ti  Ti11  1  0.250  0.804  0.578  1.0
  Ti  Ti12  1  0.750  0.978  0.146  1.0
  Ti  Ti13  1  0.750  0.522  0.646  1.0
  Ti  Ti14  1  0.250  0.022  0.854  1.0
  Ti  Ti15  1  0.250  0.478  0.354  1.0
  O  O16  1  0.250  0.028  0.083  1.0
  O  O17  1  0.250  0.472  0.583  1.0
  O  O18  1  0.750  0.972  0.917  1.0
  O  O19  1  0.750  0.528  0.417  1.0
  O  O20  1  0.750  0.458  0.277  1.0
  O  O21  1  0.750  0.042  0.777  1.0
  O  O22  1  0.250  0.542  0.723  1.0
  O  O23  1  0.250  0.958  0.223  1.0
  O  O24  1  0.250  0.383  0.141  1.0
  O  O25  1  0.250  0.117  0.641  1.0
  O  O26  1  0.750  0.617  0.859  1.0
  O  O27  1  0.750  0.883  0.359  1.0
  O  O28  1  0.750  0.169  0.162  1.0
  O  O29  1  0.750  0.331  0.662  1.0
  O  O30  1  0.250  0.831  0.838  1.0
  O  O31  1  0.250  0.669  0.338  1.0
  O  O32  1  0.250  0.416  0.935  1.0
  O  O33  1  0.250  0.084  0.435  1.0
  O  O34  1  0.750  0.584  0.065  1.0
  O  O35  1  0.750  0.916  0.565  1.0
  O  O36  1  0.750  0.812  0.110  1.0
  O  O37  1  0.750  0.688  0.610  1.0
  O  O38  1  0.250  0.188  0.890  1.0
  O  O39  1  0.250  0.312  0.390  1.0
  O  O40  1  0.750  0.249  0.026  1.0
  O  O41  1  0.750  0.251  0.526  1.0
  O  O42  1  0.250  0.751  0.974  1.0
  O  O43  1  0.250  0.749  0.474  1.0
  O  O44  1  0.250  0.612  0.181  1.0
  O  O45  1  0.250  0.888  0.681  1.0
  O  O46  1  0.750  0.388  0.819  1.0
  O  O47  1  0.750  0.112  0.319  1.0
[/CIF]
.