The material structure described by Ti2O3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form OTi6 octahedra that share corners with four equivalent O(3)Ti5 square pyramids, edges with two equivalent O(1)Ti6 octahedra, and edges with six equivalent O(3)Ti5 square pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to two equivalent Ti(2) and three equivalent Ti(1) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(1)Ti6 octahedra, and edges with four equivalent O(3)Ti5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.113
_cell_length_b   5.113
_cell_length_c   16.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.902
_symmetry_Int_Tables_number   1
_cell_volume   229.724
_cell_formula_units_Z   4
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  0.644  0.356  0.041  1.0
  Ti  Ti1  1  0.356  0.644  0.959  1.0
  Ti  Ti2  1  0.644  0.356  0.459  1.0
  Ti  Ti3  1  0.356  0.644  0.541  1.0
  Ti  Ti4  1  0.104  0.896  0.643  1.0
  Ti  Ti5  1  0.896  0.104  0.357  1.0
  Ti  Ti6  1  0.896  0.104  0.143  1.0
  Ti  Ti7  1  0.104  0.896  0.857  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.470  0.530  0.857  1.0
  O  O11  1  0.530  0.470  0.143  1.0
  O  O12  1  0.530  0.470  0.357  1.0
  O  O13  1  0.470  0.530  0.643  1.0
  O  O14  1  0.723  0.277  0.913  1.0
  O  O15  1  0.277  0.723  0.087  1.0
  O  O16  1  0.277  0.723  0.413  1.0
  O  O17  1  0.723  0.277  0.587  1.0
  O  O18  1  0.161  0.839  0.750  1.0
  O  O19  1  0.839  0.161  0.250  1.0
[/CIF]
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The material structure described by Ti2O3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form OTi6 octahedra that share corners with four equivalent O(3)Ti5 square pyramids, edges with two equivalent O(1)Ti6 octahedra, and edges with six equivalent O(3)Ti5 square pyramids. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to two equivalent Ti(2) and three equivalent Ti(1) atoms to form OTi5 square pyramids that share corners with two equivalent O(1)Ti6 octahedra, edges with three equivalent O(1)Ti6 octahedra, and edges with four equivalent O(3)Ti5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.113
_cell_length_b   5.113
_cell_length_c   16.089
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.902
_symmetry_Int_Tables_number   1
_cell_volume   229.724
_cell_formula_units_Z   4
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  0.644  0.356  0.041  1.0
  Ti  Ti1  1  0.356  0.644  0.959  1.0
  Ti  Ti2  1  0.644  0.356  0.459  1.0
  Ti  Ti3  1  0.356  0.644  0.541  1.0
  Ti  Ti4  1  0.104  0.896  0.643  1.0
  Ti  Ti5  1  0.896  0.104  0.357  1.0
  Ti  Ti6  1  0.896  0.104  0.143  1.0
  Ti  Ti7  1  0.104  0.896  0.857  1.0
  O  O8  1  0.000  0.000  0.500  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.470  0.530  0.857  1.0
  O  O11  1  0.530  0.470  0.143  1.0
  O  O12  1  0.530  0.470  0.357  1.0
  O  O13  1  0.470  0.530  0.643  1.0
  O  O14  1  0.723  0.277  0.913  1.0
  O  O15  1  0.277  0.723  0.087  1.0
  O  O16  1  0.277  0.723  0.413  1.0
  O  O17  1  0.723  0.277  0.587  1.0
  O  O18  1  0.161  0.839  0.750  1.0
  O  O19  1  0.839  0.161  0.250  1.0
[/CIF]
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