The compound described by Ti3O5 crystallizes in the monoclinic Cc 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(4), and two equivalent O(5) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. 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 edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) 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 CIF card [CIF]
data_Ti3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   5.685
_cell_length_c   7.201
_cell_angle_alpha   109.896
_cell_angle_beta   90.001
_cell_angle_gamma   116.348
_symmetry_Int_Tables_number   1
_cell_volume   171.263
_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  0.861  0.741  0.779  1.0
  Ti  Ti1  1  0.879  0.741  0.279  1.0
  Ti  Ti2  1  0.114  0.257  0.718  1.0
  Ti  Ti3  1  0.142  0.257  0.218  1.0
  Ti  Ti4  1  0.504  0.003  0.504  1.0
  Ti  Ti5  1  0.499  0.003  0.004  1.0
  O  O6  1  0.150  0.621  0.845  1.0
  O  O7  1  0.310  0.999  0.251  1.0
  O  O8  1  0.923  0.161  0.441  1.0
  O  O9  1  0.238  0.160  0.941  1.0
  O  O10  1  0.848  0.378  0.155  1.0
  O  O11  1  0.079  0.841  0.558  1.0
  O  O12  1  0.689  0.999  0.751  1.0
  O  O13  1  0.529  0.378  0.655  1.0
  O  O14  1  0.763  0.841  0.058  1.0
  O  O15  1  0.471  0.621  0.345  1.0
[/CIF]
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The compound described by Ti3O5 crystallizes in the monoclinic Cc 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(4), and two equivalent O(5) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 42-55°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form a mixture of distorted edge, face, and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. In the third Ti site, Ti(3) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 39-56°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. 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 edge and corner-sharing OTi4 trigonal pyramids. In the third O site, O(3) is bonded to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms to form a mixture of edge and corner-sharing OTi4 trigonal pyramids. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) 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 CIF card [CIF]
data_Ti3O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   5.685
_cell_length_c   7.201
_cell_angle_alpha   109.896
_cell_angle_beta   90.001
_cell_angle_gamma   116.348
_symmetry_Int_Tables_number   1
_cell_volume   171.263
_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  0.861  0.741  0.779  1.0
  Ti  Ti1  1  0.879  0.741  0.279  1.0
  Ti  Ti2  1  0.114  0.257  0.718  1.0
  Ti  Ti3  1  0.142  0.257  0.218  1.0
  Ti  Ti4  1  0.504  0.003  0.504  1.0
  Ti  Ti5  1  0.499  0.003  0.004  1.0
  O  O6  1  0.150  0.621  0.845  1.0
  O  O7  1  0.310  0.999  0.251  1.0
  O  O8  1  0.923  0.161  0.441  1.0
  O  O9  1  0.238  0.160  0.941  1.0
  O  O10  1  0.848  0.378  0.155  1.0
  O  O11  1  0.079  0.841  0.558  1.0
  O  O12  1  0.689  0.999  0.751  1.0
  O  O13  1  0.529  0.378  0.655  1.0
  O  O14  1  0.763  0.841  0.058  1.0
  O  O15  1  0.471  0.621  0.345  1.0
[/CIF]
.