The crystal structure described by Ti2Se3 crystallizes in the trigonal P-31c space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Se(1) atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to six equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Ti site, Ti(3) is bonded to six equivalent Se(1) atoms to form a mixture of corner and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.293
_cell_length_b   6.293
_cell_length_c   11.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.385
_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  0.667  0.333  0.505  1.0
  Ti  Ti1  1  0.333  0.667  0.495  1.0
  Ti  Ti2  1  0.667  0.333  0.995  1.0
  Ti  Ti3  1  0.333  0.667  0.005  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.667  0.333  0.750  1.0
  Ti  Ti7  1  0.333  0.667  0.250  1.0
  Se  Se8  1  0.666  0.995  0.627  1.0
  Se  Se9  1  0.334  0.005  0.373  1.0
  Se  Se10  1  0.005  0.671  0.627  1.0
  Se  Se11  1  0.666  0.671  0.873  1.0
  Se  Se12  1  0.995  0.329  0.373  1.0
  Se  Se13  1  0.334  0.329  0.127  1.0
  Se  Se14  1  0.329  0.334  0.627  1.0
  Se  Se15  1  0.005  0.334  0.873  1.0
  Se  Se16  1  0.671  0.666  0.373  1.0
  Se  Se17  1  0.995  0.666  0.127  1.0
  Se  Se18  1  0.329  0.995  0.873  1.0
  Se  Se19  1  0.671  0.005  0.127  1.0
[/CIF]
.
The crystal structure described by Ti2Se3 crystallizes in the trigonal P-31c space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Se(1) atoms to form a mixture of corner, edge, and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Ti site, Ti(2) is bonded to six equivalent Se(1) atoms to form a mixture of corner and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the third Ti site, Ti(3) is bonded to six equivalent Se(1) atoms to form a mixture of corner and face-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. Se(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.293
_cell_length_b   6.293
_cell_length_c   11.965
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   410.385
_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  0.667  0.333  0.505  1.0
  Ti  Ti1  1  0.333  0.667  0.495  1.0
  Ti  Ti2  1  0.667  0.333  0.995  1.0
  Ti  Ti3  1  0.333  0.667  0.005  1.0
  Ti  Ti4  1  0.000  0.000  0.500  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.667  0.333  0.750  1.0
  Ti  Ti7  1  0.333  0.667  0.250  1.0
  Se  Se8  1  0.666  0.995  0.627  1.0
  Se  Se9  1  0.334  0.005  0.373  1.0
  Se  Se10  1  0.005  0.671  0.627  1.0
  Se  Se11  1  0.666  0.671  0.873  1.0
  Se  Se12  1  0.995  0.329  0.373  1.0
  Se  Se13  1  0.334  0.329  0.127  1.0
  Se  Se14  1  0.329  0.334  0.627  1.0
  Se  Se15  1  0.005  0.334  0.873  1.0
  Se  Se16  1  0.671  0.666  0.373  1.0
  Se  Se17  1  0.995  0.666  0.127  1.0
  Se  Se18  1  0.329  0.995  0.873  1.0
  Se  Se19  1  0.671  0.005  0.127  1.0
[/CIF]
.