The compound described by TiO2 is quartz (beta)-like structured and crystallizes in the triclinic P1 space group. There are eighteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(18), and one O(8) atom to form corner-sharing TiO4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(23), and one O(34) atom to form corner-sharing TiO4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(16), one O(28), one O(3), and one O(4) atom to form corner-sharing TiO4 tetrahedra. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(22), one O(36), and one O(5) atom to form corner-sharing TiO4 tetrahedra. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(15), one O(5), and one O(6) atom to form corner-sharing TiO4 tetrahedra. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(33), one O(6), and one O(9) atom to form corner-sharing TiO4 tetrahedra. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(11), one O(3), and one O(7) atom to form corner-sharing TiO4 tetrahedra. In the eighth Ti site, Ti(8) is bonded to one O(14), one O(26), one O(4), and one O(8) atom to form corner-sharing TiO4 tetrahedra. In the ninth Ti site, Ti(9) is bonded to one O(12), one O(14), one O(17), and one O(21) atom to form corner-sharing TiO4 tetrahedra. In the tenth Ti site, Ti(10) is bonded to one O(11), one O(18), one O(20), and one O(29) atom to form corner-sharing TiO4 tetrahedra. In the eleventh Ti site, Ti(11) is bonded to one O(13), one O(15), one O(19), and one O(32) atom to form corner-sharing TiO4 tetrahedra. In the twelfth Ti site, Ti(12) is bonded to one O(17), one O(23), one O(27), and one O(28) atom to form corner-sharing TiO4 tetrahedra. In the thirteenth Ti site, Ti(13) is bonded to one O(22), one O(24), one O(26), and one O(30) atom to form corner-sharing TiO4 tetrahedra. In the fourteenth Ti site, Ti(14) is bonded to one O(21), one O(25), one O(31), and one O(7) atom to form corner-sharing TiO4 tetrahedra. In the fifteenth Ti site, Ti(15) is bonded to one O(19), one O(24), one O(27), and one O(29) atom to form corner-sharing TiO4 tetrahedra. In the sixteenth Ti site, Ti(16) is bonded to one O(30), one O(31), one O(33), and one O(34) atom to form corner-sharing TiO4 tetrahedra. In the seventeenth Ti site, Ti(17) is bonded to one O(25), one O(32), one O(35), and one O(36) atom to form corner-sharing TiO4 tetrahedra. In the eighteenth Ti site, Ti(18) is bonded to one O(16), one O(20), one O(35), and one O(9) atom to form corner-sharing TiO4 tetrahedra. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one Ti(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(3) and one Ti(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(4) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(5) and one Ti(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(7) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(8) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(18) and one Ti(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(5) and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(10) and one Ti(7) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(6) and one Ti(9) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(11) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ti(8) and one Ti(9) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(11) and one Ti(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(18) and one Ti(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(9) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(10) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(11) and one Ti(15) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(10) and one Ti(18) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(15) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(17) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(8) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(15) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(3) atom. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one Ti(10) and one Ti(15) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(16) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(16) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one Ti(11) and one Ti(17) atom. In the thirty-third O site, O(33) is bonded in a bent 150 degrees geometry to one Ti(16) and one Ti(6) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Ti(16) and one Ti(2) atom. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Ti(17) and one Ti(18) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Ti(17) and one Ti(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.904
_cell_length_b   11.715
_cell_length_c   11.739
_cell_angle_alpha   94.194
_cell_angle_beta   114.913
_cell_angle_gamma   114.980
_symmetry_Int_Tables_number   1
_cell_volume   1066.234
_cell_formula_units_Z   18
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  0.752  0.084  0.917  1.0
  Ti  Ti1  1  0.568  0.086  0.589  1.0
  Ti  Ti2  1  0.674  0.503  0.836  1.0
  Ti  Ti3  1  0.158  0.008  0.320  1.0
  Ti  Ti4  1  0.075  0.244  0.416  1.0
  Ti  Ti5  1  0.258  0.576  0.417  1.0
  Ti  Ti6  1  0.262  0.243  0.750  1.0
  Ti  Ti7  1  0.575  0.749  0.919  1.0
  Ti  Ti8  1  0.164  0.671  0.650  1.0
  Ti  Ti9  1  0.165  0.337  0.982  1.0
  Ti  Ti10  1  0.666  0.167  0.170  1.0
  Ti  Ti11  1  0.756  0.417  0.585  1.0
  Ti  Ti12  1  0.747  0.751  0.252  1.0
  Ti  Ti13  1  0.074  0.909  0.750  1.0
  Ti  Ti14  1  0.572  0.415  0.255  1.0
  Ti  Ti15  1  0.663  0.839  0.501  1.0
  Ti  Ti16  1  0.252  0.906  0.085  1.0
  Ti  Ti17  1  0.075  0.571  0.083  1.0
  O  O18  1  0.601  0.073  0.752  1.0
  O  O19  1  0.349  0.049  0.476  1.0
  O  O20  1  0.488  0.344  0.796  1.0
  O  O21  1  0.628  0.636  0.856  1.0
  O  O22  1  0.117  0.146  0.321  1.0
  O  O23  1  0.217  0.419  0.450  1.0
  O  O24  1  0.211  0.083  0.777  1.0
  O  O25  1  0.711  0.919  0.929  1.0
  O  O26  1  0.123  0.540  0.241  1.0
  O  O27  1  0.129  0.215  0.575  1.0
  O  O28  1  0.212  0.329  0.848  1.0
  O  O29  1  0.204  0.661  0.512  1.0
  O  O30  1  0.723  0.159  0.041  1.0
  O  O31  1  0.352  0.700  0.803  1.0
  O  O32  1  0.848  0.196  0.325  1.0
  O  O33  1  0.849  0.523  0.991  1.0
  O  O34  1  0.974  0.517  0.613  1.0
  O  O35  1  0.970  0.186  0.945  1.0
  O  O36  1  0.622  0.302  0.189  1.0
  O  O37  1  0.128  0.475  0.996  1.0
  O  O38  1  0.121  0.807  0.665  1.0
  O  O39  1  0.970  0.858  0.295  1.0
  O  O40  1  0.716  0.254  0.602  1.0
  O  O41  1  0.708  0.587  0.268  1.0
  O  O42  1  0.120  0.882  0.910  1.0
  O  O43  1  0.608  0.739  0.083  1.0
  O  O44  1  0.604  0.403  0.419  1.0
  O  O45  1  0.737  0.501  0.710  1.0
  O  O46  1  0.349  0.367  0.139  1.0
  O  O47  1  0.707  0.830  0.365  1.0
  O  O48  1  0.850  0.869  0.654  1.0
  O  O49  1  0.478  0.011  0.136  1.0
  O  O50  1  0.484  0.679  0.468  1.0
  O  O51  1  0.607  0.967  0.519  1.0
  O  O52  1  0.207  0.746  0.111  1.0
  O  O53  1  0.196  0.985  0.183  1.0
[/CIF]
.
The compound described by TiO2 is quartz (beta)-like structured and crystallizes in the triclinic P1 space group. There are eighteen inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(18), and one O(8) atom to form corner-sharing TiO4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(23), and one O(34) atom to form corner-sharing TiO4 tetrahedra. In the third Ti site, Ti(3) is bonded to one O(16), one O(28), one O(3), and one O(4) atom to form corner-sharing TiO4 tetrahedra. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(22), one O(36), and one O(5) atom to form corner-sharing TiO4 tetrahedra. In the fifth Ti site, Ti(5) is bonded to one O(10), one O(15), one O(5), and one O(6) atom to form corner-sharing TiO4 tetrahedra. In the sixth Ti site, Ti(6) is bonded to one O(12), one O(33), one O(6), and one O(9) atom to form corner-sharing TiO4 tetrahedra. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(11), one O(3), and one O(7) atom to form corner-sharing TiO4 tetrahedra. In the eighth Ti site, Ti(8) is bonded to one O(14), one O(26), one O(4), and one O(8) atom to form corner-sharing TiO4 tetrahedra. In the ninth Ti site, Ti(9) is bonded to one O(12), one O(14), one O(17), and one O(21) atom to form corner-sharing TiO4 tetrahedra. In the tenth Ti site, Ti(10) is bonded to one O(11), one O(18), one O(20), and one O(29) atom to form corner-sharing TiO4 tetrahedra. In the eleventh Ti site, Ti(11) is bonded to one O(13), one O(15), one O(19), and one O(32) atom to form corner-sharing TiO4 tetrahedra. In the twelfth Ti site, Ti(12) is bonded to one O(17), one O(23), one O(27), and one O(28) atom to form corner-sharing TiO4 tetrahedra. In the thirteenth Ti site, Ti(13) is bonded to one O(22), one O(24), one O(26), and one O(30) atom to form corner-sharing TiO4 tetrahedra. In the fourteenth Ti site, Ti(14) is bonded to one O(21), one O(25), one O(31), and one O(7) atom to form corner-sharing TiO4 tetrahedra. In the fifteenth Ti site, Ti(15) is bonded to one O(19), one O(24), one O(27), and one O(29) atom to form corner-sharing TiO4 tetrahedra. In the sixteenth Ti site, Ti(16) is bonded to one O(30), one O(31), one O(33), and one O(34) atom to form corner-sharing TiO4 tetrahedra. In the seventeenth Ti site, Ti(17) is bonded to one O(25), one O(32), one O(35), and one O(36) atom to form corner-sharing TiO4 tetrahedra. In the eighteenth Ti site, Ti(18) is bonded to one O(16), one O(20), one O(35), and one O(9) atom to form corner-sharing TiO4 tetrahedra. There are thirty-six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(2) and one Ti(4) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(3) and one Ti(7) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(3) and one Ti(8) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(4) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(5) and one Ti(6) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(7) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(8) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(18) and one Ti(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(5) and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(10) and one Ti(7) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Ti(6) and one Ti(9) atom. In the thirteenth O site, O(13) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(11) atom. In the fourteenth O site, O(14) is bonded in a bent 150 degrees geometry to one Ti(8) and one Ti(9) atom. In the fifteenth O site, O(15) is bonded in a bent 150 degrees geometry to one Ti(11) and one Ti(5) atom. In the sixteenth O site, O(16) is bonded in a bent 150 degrees geometry to one Ti(18) and one Ti(3) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(9) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(10) atom. In the nineteenth O site, O(19) is bonded in a bent 150 degrees geometry to one Ti(11) and one Ti(15) atom. In the twentieth O site, O(20) is bonded in a bent 150 degrees geometry to one Ti(10) and one Ti(18) atom. In the twenty-first O site, O(21) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(9) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(4) atom. In the twenty-third O site, O(23) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(2) atom. In the twenty-fourth O site, O(24) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(15) atom. In the twenty-fifth O site, O(25) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(17) atom. In the twenty-sixth O site, O(26) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(8) atom. In the twenty-seventh O site, O(27) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(15) atom. In the twenty-eighth O site, O(28) is bonded in a bent 150 degrees geometry to one Ti(12) and one Ti(3) atom. In the twenty-ninth O site, O(29) is bonded in a bent 150 degrees geometry to one Ti(10) and one Ti(15) atom. In the thirtieth O site, O(30) is bonded in a bent 150 degrees geometry to one Ti(13) and one Ti(16) atom. In the thirty-first O site, O(31) is bonded in a bent 150 degrees geometry to one Ti(14) and one Ti(16) atom. In the thirty-second O site, O(32) is bonded in a bent 150 degrees geometry to one Ti(11) and one Ti(17) atom. In the thirty-third O site, O(33) is bonded in a bent 150 degrees geometry to one Ti(16) and one Ti(6) atom. In the thirty-fourth O site, O(34) is bonded in a bent 150 degrees geometry to one Ti(16) and one Ti(2) atom. In the thirty-fifth O site, O(35) is bonded in a bent 150 degrees geometry to one Ti(17) and one Ti(18) atom. In the thirty-sixth O site, O(36) is bonded in a bent 150 degrees geometry to one Ti(17) and one Ti(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.904
_cell_length_b   11.715
_cell_length_c   11.739
_cell_angle_alpha   94.194
_cell_angle_beta   114.913
_cell_angle_gamma   114.980
_symmetry_Int_Tables_number   1
_cell_volume   1066.234
_cell_formula_units_Z   18
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  0.752  0.084  0.917  1.0
  Ti  Ti1  1  0.568  0.086  0.589  1.0
  Ti  Ti2  1  0.674  0.503  0.836  1.0
  Ti  Ti3  1  0.158  0.008  0.320  1.0
  Ti  Ti4  1  0.075  0.244  0.416  1.0
  Ti  Ti5  1  0.258  0.576  0.417  1.0
  Ti  Ti6  1  0.262  0.243  0.750  1.0
  Ti  Ti7  1  0.575  0.749  0.919  1.0
  Ti  Ti8  1  0.164  0.671  0.650  1.0
  Ti  Ti9  1  0.165  0.337  0.982  1.0
  Ti  Ti10  1  0.666  0.167  0.170  1.0
  Ti  Ti11  1  0.756  0.417  0.585  1.0
  Ti  Ti12  1  0.747  0.751  0.252  1.0
  Ti  Ti13  1  0.074  0.909  0.750  1.0
  Ti  Ti14  1  0.572  0.415  0.255  1.0
  Ti  Ti15  1  0.663  0.839  0.501  1.0
  Ti  Ti16  1  0.252  0.906  0.085  1.0
  Ti  Ti17  1  0.075  0.571  0.083  1.0
  O  O18  1  0.601  0.073  0.752  1.0
  O  O19  1  0.349  0.049  0.476  1.0
  O  O20  1  0.488  0.344  0.796  1.0
  O  O21  1  0.628  0.636  0.856  1.0
  O  O22  1  0.117  0.146  0.321  1.0
  O  O23  1  0.217  0.419  0.450  1.0
  O  O24  1  0.211  0.083  0.777  1.0
  O  O25  1  0.711  0.919  0.929  1.0
  O  O26  1  0.123  0.540  0.241  1.0
  O  O27  1  0.129  0.215  0.575  1.0
  O  O28  1  0.212  0.329  0.848  1.0
  O  O29  1  0.204  0.661  0.512  1.0
  O  O30  1  0.723  0.159  0.041  1.0
  O  O31  1  0.352  0.700  0.803  1.0
  O  O32  1  0.848  0.196  0.325  1.0
  O  O33  1  0.849  0.523  0.991  1.0
  O  O34  1  0.974  0.517  0.613  1.0
  O  O35  1  0.970  0.186  0.945  1.0
  O  O36  1  0.622  0.302  0.189  1.0
  O  O37  1  0.128  0.475  0.996  1.0
  O  O38  1  0.121  0.807  0.665  1.0
  O  O39  1  0.970  0.858  0.295  1.0
  O  O40  1  0.716  0.254  0.602  1.0
  O  O41  1  0.708  0.587  0.268  1.0
  O  O42  1  0.120  0.882  0.910  1.0
  O  O43  1  0.608  0.739  0.083  1.0
  O  O44  1  0.604  0.403  0.419  1.0
  O  O45  1  0.737  0.501  0.710  1.0
  O  O46  1  0.349  0.367  0.139  1.0
  O  O47  1  0.707  0.830  0.365  1.0
  O  O48  1  0.850  0.869  0.654  1.0
  O  O49  1  0.478  0.011  0.136  1.0
  O  O50  1  0.484  0.679  0.468  1.0
  O  O51  1  0.607  0.967  0.519  1.0
  O  O52  1  0.207  0.746  0.111  1.0
  O  O53  1  0.196  0.985  0.183  1.0
[/CIF]
.