The material structure described by Ti4O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(7) atoms to form a mixture of distorted edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of distorted edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(4), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. 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(4) atom. In the seventh O site, O(7) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   6.913
_cell_length_c   7.123
_cell_angle_alpha   64.270
_cell_angle_beta   71.192
_cell_angle_gamma   75.306
_symmetry_Int_Tables_number   1
_cell_volume   232.784
_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
  O  O0  1  0.110  0.968  0.155  1.0
  O  O1  1  0.890  0.032  0.845  1.0
  O  O2  1  0.588  0.883  0.265  1.0
  O  O3  1  0.412  0.117  0.735  1.0
  O  O4  1  0.854  0.834  0.586  1.0
  O  O5  1  0.146  0.166  0.414  1.0
  O  O6  1  0.328  0.722  0.701  1.0
  O  O7  1  0.672  0.278  0.299  1.0
  O  O8  1  0.526  0.672  0.019  1.0
  O  O9  1  0.474  0.328  0.981  1.0
  O  O10  1  0.036  0.604  0.129  1.0
  O  O11  1  0.964  0.396  0.871  1.0
  O  O12  1  0.295  0.554  0.433  1.0
  O  O13  1  0.705  0.446  0.567  1.0
  Ti  Ti14  1  0.688  0.597  0.261  1.0
  Ti  Ti15  1  0.312  0.403  0.739  1.0
  Ti  Ti16  1  0.682  0.596  0.764  1.0
  Ti  Ti17  1  0.318  0.404  0.236  1.0
  Ti  Ti18  1  0.214  0.870  0.417  1.0
  Ti  Ti19  1  0.786  0.130  0.583  1.0
  Ti  Ti20  1  0.216  0.877  0.910  1.0
  Ti  Ti21  1  0.784  0.123  0.090  1.0
[/CIF]
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The material structure described by Ti4O7 crystallizes in the triclinic P-1 space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(7) atoms to form a mixture of distorted edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-55°. In the second Ti site, Ti(2) is bonded to one O(3), one O(4), one O(6), one O(7), and two equivalent O(5) atoms to form a mixture of distorted edge, corner, and face-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-55°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(4), one O(7), and two equivalent O(3) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-61°. In the fourth Ti site, Ti(4) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 43-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(3) and two equivalent Ti(4) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(3) atoms. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(2), one Ti(3), and one Ti(4) atom to form distorted edge-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded to one Ti(1), one Ti(4), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. 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(4) atom. In the seventh O site, O(7) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.594
_cell_length_b   6.913
_cell_length_c   7.123
_cell_angle_alpha   64.270
_cell_angle_beta   71.192
_cell_angle_gamma   75.306
_symmetry_Int_Tables_number   1
_cell_volume   232.784
_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
  O  O0  1  0.110  0.968  0.155  1.0
  O  O1  1  0.890  0.032  0.845  1.0
  O  O2  1  0.588  0.883  0.265  1.0
  O  O3  1  0.412  0.117  0.735  1.0
  O  O4  1  0.854  0.834  0.586  1.0
  O  O5  1  0.146  0.166  0.414  1.0
  O  O6  1  0.328  0.722  0.701  1.0
  O  O7  1  0.672  0.278  0.299  1.0
  O  O8  1  0.526  0.672  0.019  1.0
  O  O9  1  0.474  0.328  0.981  1.0
  O  O10  1  0.036  0.604  0.129  1.0
  O  O11  1  0.964  0.396  0.871  1.0
  O  O12  1  0.295  0.554  0.433  1.0
  O  O13  1  0.705  0.446  0.567  1.0
  Ti  Ti14  1  0.688  0.597  0.261  1.0
  Ti  Ti15  1  0.312  0.403  0.739  1.0
  Ti  Ti16  1  0.682  0.596  0.764  1.0
  Ti  Ti17  1  0.318  0.404  0.236  1.0
  Ti  Ti18  1  0.214  0.870  0.417  1.0
  Ti  Ti19  1  0.786  0.130  0.583  1.0
  Ti  Ti20  1  0.216  0.877  0.910  1.0
  Ti  Ti21  1  0.784  0.123  0.090  1.0
[/CIF]
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