The material described by TiO2 crystallizes in the monoclinic Cm space group. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(12)O4 tetrahedra, corners with two equivalent Ti(5)O4 tetrahedra,  an edgeedge with one Ti(11)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Ti(5)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(15), one O(7), and two equivalent O(10) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(12), one O(14), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(3)O4 tetrahedra,  a cornercorner with one Ti(5)O4 tetrahedra, corners with two equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(4), and two equivalent O(6) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(21), and two equivalent O(17) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(13), one O(15), one O(16), one O(18), and one O(20) atom to form TiO6 octahedra that share  a cornercorner with one Ti(6)O4 tetrahedra,  a cornercorner with one Ti(8)O4 tetrahedra, corners with two equivalent Ti(10)O4 tetrahedra, corners with two equivalent Ti(3)O4 tetrahedra, and edges with two equivalent Ti(7)O6 octahedra. In the eighth Ti site, Ti(8) is bonded to one O(11), one O(20), and two equivalent O(12) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the ninth Ti site, Ti(9) is bonded to one O(17), one O(19), one O(21), one O(22), one O(23), and one O(24) atom to form TiO6 octahedra that share  a cornercorner with one Ti(10)O4 tetrahedra, corners with two equivalent Ti(12)O4 tetrahedra, corners with two equivalent Ti(6)O4 tetrahedra,  an edgeedge with one Ti(11)O6 octahedra, and edges with two equivalent Ti(9)O6 octahedra. In the tenth Ti site, Ti(10) is bonded to one O(16), one O(24), and two equivalent O(18) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eleventh Ti site, Ti(11) is bonded to one O(22), one O(3), two equivalent O(1), and two equivalent O(23) atoms to form TiO6 octahedra that share corners with three equivalent Ti(12)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(9)O6 octahedra. In the twelfth Ti site, Ti(12) is bonded to one O(22), one O(8), and two equivalent O(23) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Ti(11) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(11) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Ti(2), one Ti(5), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(2) and one Ti(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(12) and two equivalent Ti(1) atoms. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ti(3) and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(8) and two equivalent Ti(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ti(4) and one Ti(8) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(7) atoms. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(5) and two equivalent Ti(4) atoms. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Ti(3) and two equivalent Ti(7) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Ti(10) and two equivalent Ti(7) atoms. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Ti(6) and one Ti(9) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Ti(10) and one Ti(7) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to two equivalent Ti(9) atoms. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Ti(8) and two equivalent Ti(7) atoms. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(9) atoms. In the twenty-second O site, O(22) is bonded in a distorted tetrahedral geometry to one Ti(11), one Ti(12), and two equivalent Ti(9) atoms. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Ti(11), one Ti(12), and one Ti(9) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Ti(10) and two equivalent Ti(9) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   19.761
_cell_angle_alpha   80.468
_cell_angle_beta   80.468
_cell_angle_gamma   61.453
_symmetry_Int_Tables_number   1
_cell_volume   599.286
_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  0.383  0.849  0.874  1.0
  Ti  Ti1  1  0.254  0.254  0.738  1.0
  Ti  Ti2  1  0.849  0.383  0.874  1.0
  Ti  Ti3  1  0.348  0.348  0.466  1.0
  Ti  Ti4  1  0.126  0.628  0.622  1.0
  Ti  Ti5  1  0.901  0.901  0.779  1.0
  Ti  Ti6  1  0.094  0.094  0.223  1.0
  Ti  Ti7  1  0.628  0.126  0.622  1.0
  Ti  Ti8  1  0.874  0.379  0.377  1.0
  Ti  Ti9  1  0.654  0.654  0.534  1.0
  Ti  Ti10  1  0.379  0.874  0.377  1.0
  Ti  Ti11  1  0.101  0.629  0.130  1.0
  Ti  Ti12  1  0.629  0.101  0.130  1.0
  Ti  Ti13  1  0.405  0.405  0.283  1.0
  Ti  Ti14  1  0.497  0.497  0.993  1.0
  Ti  Ti15  1  0.148  0.148  0.029  1.0
  O  O16  1  0.684  0.234  0.938  1.0
  O  O17  1  0.574  0.574  0.823  1.0
  O  O18  1  0.234  0.684  0.938  1.0
  O  O19  1  0.673  0.673  0.933  1.0
  O  O20  1  0.072  0.072  0.815  1.0
  O  O21  1  0.438  0.989  0.685  1.0
  O  O22  1  0.562  0.048  0.809  1.0
  O  O23  1  0.327  0.327  0.563  1.0
  O  O24  1  0.989  0.438  0.685  1.0
  O  O25  1  0.176  0.176  0.936  1.0
  O  O26  1  0.425  0.425  0.679  1.0
  O  O27  1  0.048  0.562  0.809  1.0
  O  O28  1  0.219  0.679  0.433  1.0
  O  O29  1  0.814  0.814  0.572  1.0
  O  O30  1  0.327  0.787  0.567  1.0
  O  O31  1  0.070  0.070  0.320  1.0
  O  O32  1  0.679  0.219  0.433  1.0
  O  O33  1  0.928  0.928  0.683  1.0
  O  O34  1  0.183  0.183  0.430  1.0
  O  O35  1  0.787  0.327  0.567  1.0
  O  O36  1  0.569  0.569  0.320  1.0
  O  O37  1  0.965  0.419  0.185  1.0
  O  O38  1  0.074  0.529  0.316  1.0
  O  O39  1  0.813  0.813  0.084  1.0
  O  O40  1  0.419  0.965  0.185  1.0
  O  O41  1  0.679  0.679  0.433  1.0
  O  O42  1  0.938  0.938  0.182  1.0
  O  O43  1  0.529  0.074  0.316  1.0
  O  O44  1  0.321  0.321  0.066  1.0
  O  O45  1  0.802  0.290  0.060  1.0
  O  O46  1  0.424  0.424  0.186  1.0
  O  O47  1  0.290  0.802  0.060  1.0
[/CIF]
.
The material described by TiO2 crystallizes in the monoclinic Cm space group. There are twelve inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one Ti(12)O4 tetrahedra, corners with two equivalent Ti(5)O4 tetrahedra,  an edgeedge with one Ti(11)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to one O(4), one O(9), two equivalent O(5), and two equivalent O(6) atoms to form TiO6 octahedra that share corners with three equivalent Ti(5)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the third Ti site, Ti(3) is bonded to one O(15), one O(7), and two equivalent O(10) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the fourth Ti site, Ti(4) is bonded to one O(11), one O(12), one O(14), one O(5), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one Ti(3)O4 tetrahedra,  a cornercorner with one Ti(5)O4 tetrahedra, corners with two equivalent Ti(8)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra, and edges with two equivalent Ti(4)O6 octahedra. In the fifth Ti site, Ti(5) is bonded to one O(14), one O(4), and two equivalent O(6) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-64°. In the sixth Ti site, Ti(6) is bonded to one O(13), one O(21), and two equivalent O(17) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 44-56°. In the seventh Ti site, Ti(7) is bonded to one O(10), one O(13), one O(15), one O(16), one O(18), and one O(20) atom to form TiO6 octahedra that share  a cornercorner with one Ti(6)O4 tetrahedra,  a cornercorner with one Ti(8)O4 tetrahedra, corners with two equivalent Ti(10)O4 tetrahedra, corners with two equivalent Ti(3)O4 tetrahedra, and edges with two equivalent Ti(7)O6 octahedra. In the eighth Ti site, Ti(8) is bonded to one O(11), one O(20), and two equivalent O(12) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the ninth Ti site, Ti(9) is bonded to one O(17), one O(19), one O(21), one O(22), one O(23), and one O(24) atom to form TiO6 octahedra that share  a cornercorner with one Ti(10)O4 tetrahedra, corners with two equivalent Ti(12)O4 tetrahedra, corners with two equivalent Ti(6)O4 tetrahedra,  an edgeedge with one Ti(11)O6 octahedra, and edges with two equivalent Ti(9)O6 octahedra. In the tenth Ti site, Ti(10) is bonded to one O(16), one O(24), and two equivalent O(18) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 46-57°. In the eleventh Ti site, Ti(11) is bonded to one O(22), one O(3), two equivalent O(1), and two equivalent O(23) atoms to form TiO6 octahedra that share corners with three equivalent Ti(12)O4 tetrahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Ti(9)O6 octahedra. In the twelfth Ti site, Ti(12) is bonded to one O(22), one O(8), and two equivalent O(23) atoms to form corner-sharing TiO4 tetrahedra. The corner-sharing octahedral tilt angles range from 55-63°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1) and one Ti(11) atom. In the second O site, O(2) is bonded in a water-like geometry to two equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(11) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded in a tetrahedral geometry to one Ti(2), one Ti(5), and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(2) and one Ti(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(4) atoms. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(12) and two equivalent Ti(1) atoms. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(4) atoms. In the tenth O site, O(10) is bonded in a bent 120 degrees geometry to one Ti(3) and one Ti(7) atom. In the eleventh O site, O(11) is bonded in a trigonal planar geometry to one Ti(8) and two equivalent Ti(4) atoms. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Ti(4) and one Ti(8) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(7) atoms. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Ti(5) and two equivalent Ti(4) atoms. In the fifteenth O site, O(15) is bonded in a trigonal planar geometry to one Ti(3) and two equivalent Ti(7) atoms. In the sixteenth O site, O(16) is bonded in a trigonal planar geometry to one Ti(10) and two equivalent Ti(7) atoms. In the seventeenth O site, O(17) is bonded in a distorted bent 150 degrees geometry to one Ti(6) and one Ti(9) atom. In the eighteenth O site, O(18) is bonded in a distorted bent 120 degrees geometry to one Ti(10) and one Ti(7) atom. In the nineteenth O site, O(19) is bonded in a water-like geometry to two equivalent Ti(9) atoms. In the twentieth O site, O(20) is bonded in a trigonal planar geometry to one Ti(8) and two equivalent Ti(7) atoms. In the twenty-first O site, O(21) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(9) atoms. In the twenty-second O site, O(22) is bonded in a distorted tetrahedral geometry to one Ti(11), one Ti(12), and two equivalent Ti(9) atoms. In the twenty-third O site, O(23) is bonded in a distorted trigonal planar geometry to one Ti(11), one Ti(12), and one Ti(9) atom. In the twenty-fourth O site, O(24) is bonded in a trigonal planar geometry to one Ti(10) and two equivalent Ti(9) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.932
_cell_length_b   5.932
_cell_length_c   19.761
_cell_angle_alpha   80.468
_cell_angle_beta   80.468
_cell_angle_gamma   61.453
_symmetry_Int_Tables_number   1
_cell_volume   599.286
_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  0.383  0.849  0.874  1.0
  Ti  Ti1  1  0.254  0.254  0.738  1.0
  Ti  Ti2  1  0.849  0.383  0.874  1.0
  Ti  Ti3  1  0.348  0.348  0.466  1.0
  Ti  Ti4  1  0.126  0.628  0.622  1.0
  Ti  Ti5  1  0.901  0.901  0.779  1.0
  Ti  Ti6  1  0.094  0.094  0.223  1.0
  Ti  Ti7  1  0.628  0.126  0.622  1.0
  Ti  Ti8  1  0.874  0.379  0.377  1.0
  Ti  Ti9  1  0.654  0.654  0.534  1.0
  Ti  Ti10  1  0.379  0.874  0.377  1.0
  Ti  Ti11  1  0.101  0.629  0.130  1.0
  Ti  Ti12  1  0.629  0.101  0.130  1.0
  Ti  Ti13  1  0.405  0.405  0.283  1.0
  Ti  Ti14  1  0.497  0.497  0.993  1.0
  Ti  Ti15  1  0.148  0.148  0.029  1.0
  O  O16  1  0.684  0.234  0.938  1.0
  O  O17  1  0.574  0.574  0.823  1.0
  O  O18  1  0.234  0.684  0.938  1.0
  O  O19  1  0.673  0.673  0.933  1.0
  O  O20  1  0.072  0.072  0.815  1.0
  O  O21  1  0.438  0.989  0.685  1.0
  O  O22  1  0.562  0.048  0.809  1.0
  O  O23  1  0.327  0.327  0.563  1.0
  O  O24  1  0.989  0.438  0.685  1.0
  O  O25  1  0.176  0.176  0.936  1.0
  O  O26  1  0.425  0.425  0.679  1.0
  O  O27  1  0.048  0.562  0.809  1.0
  O  O28  1  0.219  0.679  0.433  1.0
  O  O29  1  0.814  0.814  0.572  1.0
  O  O30  1  0.327  0.787  0.567  1.0
  O  O31  1  0.070  0.070  0.320  1.0
  O  O32  1  0.679  0.219  0.433  1.0
  O  O33  1  0.928  0.928  0.683  1.0
  O  O34  1  0.183  0.183  0.430  1.0
  O  O35  1  0.787  0.327  0.567  1.0
  O  O36  1  0.569  0.569  0.320  1.0
  O  O37  1  0.965  0.419  0.185  1.0
  O  O38  1  0.074  0.529  0.316  1.0
  O  O39  1  0.813  0.813  0.084  1.0
  O  O40  1  0.419  0.965  0.185  1.0
  O  O41  1  0.679  0.679  0.433  1.0
  O  O42  1  0.938  0.938  0.182  1.0
  O  O43  1  0.529  0.074  0.316  1.0
  O  O44  1  0.321  0.321  0.066  1.0
  O  O45  1  0.802  0.290  0.060  1.0
  O  O46  1  0.424  0.424  0.186  1.0
  O  O47  1  0.290  0.802  0.060  1.0
[/CIF]
.