The crystal structure described by Ti3O5 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(4), one O(5), two equivalent O(1), 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 2-21°. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(5), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.837
_cell_length_b   5.228
_cell_length_c   9.314
_cell_angle_alpha   91.075
_cell_angle_beta   90.000
_cell_angle_gamma   111.529
_symmetry_Int_Tables_number   1
_cell_volume   173.765
_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  0.944  0.887  0.639  1.0
  Ti  Ti1  1  0.056  0.113  0.361  1.0
  Ti  Ti2  1  0.869  0.739  0.955  1.0
  Ti  Ti3  1  0.131  0.261  0.045  1.0
  Ti  Ti4  1  0.221  0.442  0.737  1.0
  Ti  Ti5  1  0.779  0.558  0.263  1.0
  O  O6  1  0.587  0.175  0.340  1.0
  O  O7  1  0.413  0.825  0.660  1.0
  O  O8  1  0.674  0.347  0.055  1.0
  O  O9  1  0.326  0.653  0.945  1.0
  O  O10  1  0.871  0.741  0.443  1.0
  O  O11  1  0.129  0.259  0.557  1.0
  O  O12  1  0.242  0.484  0.244  1.0
  O  O13  1  0.758  0.516  0.756  1.0
  O  O14  1  0.043  0.086  0.846  1.0
  O  O15  1  0.957  0.914  0.154  1.0
[/CIF]
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The crystal structure described by Ti3O5 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(4), one O(5), two equivalent O(1), 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 2-21°. In the second Ti site, Ti(2) is bonded to one O(4), two equivalent O(5), and three equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-25°. In the third Ti site, Ti(3) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(4) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-24°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to one Ti(3) and three equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded in a T-shaped geometry to one Ti(3) and two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to one Ti(1), one Ti(2), and two equivalent Ti(3) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fifth O site, O(5) is bonded in a square co-planar geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.837
_cell_length_b   5.228
_cell_length_c   9.314
_cell_angle_alpha   91.075
_cell_angle_beta   90.000
_cell_angle_gamma   111.529
_symmetry_Int_Tables_number   1
_cell_volume   173.765
_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  0.944  0.887  0.639  1.0
  Ti  Ti1  1  0.056  0.113  0.361  1.0
  Ti  Ti2  1  0.869  0.739  0.955  1.0
  Ti  Ti3  1  0.131  0.261  0.045  1.0
  Ti  Ti4  1  0.221  0.442  0.737  1.0
  Ti  Ti5  1  0.779  0.558  0.263  1.0
  O  O6  1  0.587  0.175  0.340  1.0
  O  O7  1  0.413  0.825  0.660  1.0
  O  O8  1  0.674  0.347  0.055  1.0
  O  O9  1  0.326  0.653  0.945  1.0
  O  O10  1  0.871  0.741  0.443  1.0
  O  O11  1  0.129  0.259  0.557  1.0
  O  O12  1  0.242  0.484  0.244  1.0
  O  O13  1  0.758  0.516  0.756  1.0
  O  O14  1  0.043  0.086  0.846  1.0
  O  O15  1  0.957  0.914  0.154  1.0
[/CIF]
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