The material structure described by TiO 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), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. In the third Ti site, Ti(3) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded to one Ti(1), one Ti(3), and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the third O site, O(3) is bonded to one Ti(2), one Ti(3), and three equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. is represented by the CIF card [CIF]
data_TiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   5.098
_cell_length_c   5.848
_cell_angle_alpha   105.935
_cell_angle_beta   90.004
_cell_angle_gamma   113.919
_symmetry_Int_Tables_number   1
_cell_volume   107.453
_cell_formula_units_Z   5
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  0.645  0.289  0.328  1.0
  Ti  Ti1  1  0.355  0.711  0.672  1.0
  Ti  Ti2  1  0.658  0.317  0.822  1.0
  Ti  Ti3  1  0.342  0.683  0.178  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.823  0.647  0.169  1.0
  O  O7  1  0.177  0.353  0.831  1.0
  O  O8  1  0.826  0.652  0.653  1.0
  O  O9  1  0.174  0.348  0.347  1.0
[/CIF]
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The material structure described by TiO 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), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. In the second Ti site, Ti(2) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form a mixture of corner and edge-sharing TiO5 square pyramids. In the third Ti site, Ti(3) is bonded in a square co-planar geometry to two equivalent O(2) and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to two equivalent Ti(1) and two equivalent Ti(2) atoms. In the second O site, O(2) is bonded to one Ti(1), one Ti(3), and three equivalent Ti(2) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. In the third O site, O(3) is bonded to one Ti(2), one Ti(3), and three equivalent Ti(1) atoms to form a mixture of corner and edge-sharing OTi5 square pyramids. is represented by the CIF card [CIF]
data_TiO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   5.098
_cell_length_c   5.848
_cell_angle_alpha   105.935
_cell_angle_beta   90.004
_cell_angle_gamma   113.919
_symmetry_Int_Tables_number   1
_cell_volume   107.453
_cell_formula_units_Z   5
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  0.645  0.289  0.328  1.0
  Ti  Ti1  1  0.355  0.711  0.672  1.0
  Ti  Ti2  1  0.658  0.317  0.822  1.0
  Ti  Ti3  1  0.342  0.683  0.178  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.500  0.000  0.000  1.0
  O  O6  1  0.823  0.647  0.169  1.0
  O  O7  1  0.177  0.353  0.831  1.0
  O  O8  1  0.826  0.652  0.653  1.0
  O  O9  1  0.174  0.348  0.347  1.0
[/CIF]
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