The material structure described by H2Ti3O7 crystallizes in the monoclinic Cm space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(9), and two equivalent O(14) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(13) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(3), one O(5), and two equivalent O(12) atoms. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(14), one O(4), one O(6), and two equivalent O(11) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(13), one O(5), one O(7), and two equivalent O(10) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the sixth Ti site, Ti(6) is bonded to one O(14), one O(2), one O(6), one O(8), and two equivalent O(9) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(7) and one O(8) atom. In the third H site, H(3) is bonded in a linear geometry to one O(4) and one O(7) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(8) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a linear geometry to one Ti(2) and one Ti(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ti(2), one Ti(4), and one H(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(3) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(4), one Ti(6), and one H(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(5), one H(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(6), one H(2), and one H(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(5) atoms. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(4) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Ti(2), one Ti(4), and two equivalent Ti(3) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ti3H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.317
_cell_length_b   8.317
_cell_length_c   9.297
_cell_angle_alpha   78.838
_cell_angle_beta   78.838
_cell_angle_gamma   26.286
_symmetry_Int_Tables_number   1
_cell_volume   279.081
_cell_formula_units_Z   2
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  0.772  0.772  0.212  1.0
  Ti  Ti1  1  0.227  0.227  0.784  1.0
  Ti  Ti2  1  0.832  0.832  0.515  1.0
  Ti  Ti3  1  0.177  0.177  0.485  1.0
  Ti  Ti4  1  0.874  0.874  0.822  1.0
  Ti  Ti5  1  0.121  0.121  0.167  1.0
  H  H6  1  0.021  0.021  0.464  1.0
  H  H7  1  1.000  1.000  0.966  1.0
  H  H8  1  0.047  0.047  0.788  1.0
  H  H9  1  0.956  0.956  0.211  1.0
  O  O10  1  0.833  0.833  0.031  1.0
  O  O11  1  0.168  0.168  0.965  1.0
  O  O12  1  0.866  0.866  0.316  1.0
  O  O13  1  0.134  0.134  0.682  1.0
  O  O14  1  0.921  0.921  0.608  1.0
  O  O15  1  0.078  0.078  0.401  1.0
  O  O16  1  0.991  0.991  0.862  1.0
  O  O17  1  0.012  0.012  0.140  1.0
  O  O18  1  0.652  0.652  0.177  1.0
  O  O19  1  0.347  0.347  0.821  1.0
  O  O20  1  0.706  0.706  0.459  1.0
  O  O21  1  0.295  0.295  0.545  1.0
  O  O22  1  0.760  0.760  0.749  1.0
  O  O23  1  0.238  0.238  0.255  1.0
[/CIF]
.
The material structure described by H2Ti3O7 crystallizes in the monoclinic Cm space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(9), and two equivalent O(14) atoms. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), and two equivalent O(13) atoms. In the third Ti site, Ti(3) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(3), one O(5), and two equivalent O(12) atoms. In the fourth Ti site, Ti(4) is bonded to one O(12), one O(14), one O(4), one O(6), and two equivalent O(11) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(13), one O(5), one O(7), and two equivalent O(10) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the sixth Ti site, Ti(6) is bonded to one O(14), one O(2), one O(6), one O(8), and two equivalent O(9) atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(6) atom. In the second H site, H(2) is bonded in a distorted single-bond geometry to one O(7) and one O(8) atom. In the third H site, H(3) is bonded in a linear geometry to one O(4) and one O(7) atom. In the fourth H site, H(4) is bonded in a linear geometry to one O(3) and one O(8) atom. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to one Ti(1) and one Ti(5) atom. In the second O site, O(2) is bonded in a linear geometry to one Ti(2) and one Ti(6) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one H(4) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ti(2), one Ti(4), and one H(3) atom. In the fifth O site, O(5) is bonded in a water-like geometry to one Ti(3) and one Ti(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(4), one Ti(6), and one H(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(5), one H(2), and one H(3) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(6), one H(2), and one H(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(6) atoms. In the tenth O site, O(10) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(5) atoms. In the eleventh O site, O(11) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(4) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twelfth O site, O(12) is bonded to one Ti(2), one Ti(4), and two equivalent Ti(3) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirteenth O site, O(13) is bonded to one Ti(3), one Ti(5), and two equivalent Ti(2) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Ti(4), one Ti(6), and two equivalent Ti(1) atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. is represented by the CIF card [CIF]
data_Ti3H2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.317
_cell_length_b   8.317
_cell_length_c   9.297
_cell_angle_alpha   78.838
_cell_angle_beta   78.838
_cell_angle_gamma   26.286
_symmetry_Int_Tables_number   1
_cell_volume   279.081
_cell_formula_units_Z   2
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  0.772  0.772  0.212  1.0
  Ti  Ti1  1  0.227  0.227  0.784  1.0
  Ti  Ti2  1  0.832  0.832  0.515  1.0
  Ti  Ti3  1  0.177  0.177  0.485  1.0
  Ti  Ti4  1  0.874  0.874  0.822  1.0
  Ti  Ti5  1  0.121  0.121  0.167  1.0
  H  H6  1  0.021  0.021  0.464  1.0
  H  H7  1  1.000  1.000  0.966  1.0
  H  H8  1  0.047  0.047  0.788  1.0
  H  H9  1  0.956  0.956  0.211  1.0
  O  O10  1  0.833  0.833  0.031  1.0
  O  O11  1  0.168  0.168  0.965  1.0
  O  O12  1  0.866  0.866  0.316  1.0
  O  O13  1  0.134  0.134  0.682  1.0
  O  O14  1  0.921  0.921  0.608  1.0
  O  O15  1  0.078  0.078  0.401  1.0
  O  O16  1  0.991  0.991  0.862  1.0
  O  O17  1  0.012  0.012  0.140  1.0
  O  O18  1  0.652  0.652  0.177  1.0
  O  O19  1  0.347  0.347  0.821  1.0
  O  O20  1  0.706  0.706  0.459  1.0
  O  O21  1  0.295  0.295  0.545  1.0
  O  O22  1  0.760  0.760  0.749  1.0
  O  O23  1  0.238  0.238  0.255  1.0
[/CIF]
.