The crystal structure described by H2Ti6O13 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), and three equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one O(3) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one H(1) atom. In the fourth O site, O(4) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(2) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one Ti(1) and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ti6H2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.692
_cell_length_b   7.692
_cell_length_c   9.385
_cell_angle_alpha   82.616
_cell_angle_beta   82.616
_cell_angle_gamma   28.374
_symmetry_Int_Tables_number   1
_cell_volume   261.541
_cell_formula_units_Z   1
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  0.115  0.115  0.908  1.0
  Ti  Ti1  1  0.885  0.885  0.092  1.0
  Ti  Ti2  1  0.166  0.166  0.552  1.0
  Ti  Ti3  1  0.834  0.834  0.448  1.0
  Ti  Ti4  1  0.229  0.229  0.227  1.0
  Ti  Ti5  1  0.771  0.771  0.773  1.0
  H  H6  1  1.000  1.000  0.687  1.0
  H  H7  1  0.000  0.000  0.313  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.237  0.237  0.751  1.0
  O  O10  1  0.763  0.763  0.249  1.0
  O  O11  1  0.064  0.064  0.698  1.0
  O  O12  1  0.936  0.936  0.302  1.0
  O  O13  1  0.297  0.297  0.434  1.0
  O  O14  1  0.703  0.703  0.566  1.0
  O  O15  1  0.125  0.125  0.382  1.0
  O  O16  1  0.875  0.875  0.618  1.0
  O  O17  1  0.358  0.358  0.125  1.0
  O  O18  1  0.642  0.642  0.875  1.0
  O  O19  1  0.170  0.170  0.076  1.0
  O  O20  1  0.830  0.830  0.924  1.0
[/CIF]
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The crystal structure described by H2Ti6O13 crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(7), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-29°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), one O(5), and three equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), and two equivalent O(2) atoms. H(1) is bonded in a single-bond geometry to one O(3) atom. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one H(1) atom. In the fourth O site, O(4) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(2) and one Ti(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the seventh O site, O(7) is bonded in a linear geometry to one Ti(1) and one Ti(3) atom. is represented by the CIF file [CIF]
data_Ti6H2O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.692
_cell_length_b   7.692
_cell_length_c   9.385
_cell_angle_alpha   82.616
_cell_angle_beta   82.616
_cell_angle_gamma   28.374
_symmetry_Int_Tables_number   1
_cell_volume   261.541
_cell_formula_units_Z   1
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  0.115  0.115  0.908  1.0
  Ti  Ti1  1  0.885  0.885  0.092  1.0
  Ti  Ti2  1  0.166  0.166  0.552  1.0
  Ti  Ti3  1  0.834  0.834  0.448  1.0
  Ti  Ti4  1  0.229  0.229  0.227  1.0
  Ti  Ti5  1  0.771  0.771  0.773  1.0
  H  H6  1  1.000  1.000  0.687  1.0
  H  H7  1  0.000  0.000  0.313  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.237  0.237  0.751  1.0
  O  O10  1  0.763  0.763  0.249  1.0
  O  O11  1  0.064  0.064  0.698  1.0
  O  O12  1  0.936  0.936  0.302  1.0
  O  O13  1  0.297  0.297  0.434  1.0
  O  O14  1  0.703  0.703  0.566  1.0
  O  O15  1  0.125  0.125  0.382  1.0
  O  O16  1  0.875  0.875  0.618  1.0
  O  O17  1  0.358  0.358  0.125  1.0
  O  O18  1  0.642  0.642  0.875  1.0
  O  O19  1  0.170  0.170  0.076  1.0
  O  O20  1  0.830  0.830  0.924  1.0
[/CIF]
.