The crystal structure described by Ti3Se crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to three equivalent Ti(2) and three equivalent Se(1) atoms. In the second Ti site, Ti(2) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(2)Ti12 cuboctahedra, corners with six equivalent Se(1)Ti6 pentagonal pyramids, edges with six equivalent Ti(2)Ti12 cuboctahedra, edges with six equivalent Se(1)Ti6 pentagonal pyramids, and faces with six equivalent Ti(2)Ti12 cuboctahedra. Se(1) is bonded to six equivalent Ti(1) atoms to form distorted SeTi6 pentagonal pyramids that share corners with six equivalent Ti(2)Ti12 cuboctahedra, edges with six equivalent Ti(2)Ti12 cuboctahedra, and edges with six equivalent Se(1)Ti6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Ti3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.197
_cell_length_b   3.197
_cell_length_c   7.943
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   70.325
_cell_formula_units_Z   1
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  0.227  1.0
  Ti  Ti1  1  0.667  0.333  0.773  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.333  0.667  0.000  1.0
[/CIF]
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The crystal structure described by Ti3Se crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to three equivalent Ti(2) and three equivalent Se(1) atoms. In the second Ti site, Ti(2) is bonded to six equivalent Ti(1) and six equivalent Ti(2) atoms to form TiTi12 cuboctahedra that share corners with six equivalent Ti(2)Ti12 cuboctahedra, corners with six equivalent Se(1)Ti6 pentagonal pyramids, edges with six equivalent Ti(2)Ti12 cuboctahedra, edges with six equivalent Se(1)Ti6 pentagonal pyramids, and faces with six equivalent Ti(2)Ti12 cuboctahedra. Se(1) is bonded to six equivalent Ti(1) atoms to form distorted SeTi6 pentagonal pyramids that share corners with six equivalent Ti(2)Ti12 cuboctahedra, edges with six equivalent Ti(2)Ti12 cuboctahedra, and edges with six equivalent Se(1)Ti6 pentagonal pyramids. is represented by the CIF card [CIF]
data_Ti3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.197
_cell_length_b   3.197
_cell_length_c   7.943
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   70.325
_cell_formula_units_Z   1
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  0.227  1.0
  Ti  Ti1  1  0.667  0.333  0.773  1.0
  Ti  Ti2  1  0.000  0.000  0.500  1.0
  Se  Se3  1  0.333  0.667  0.000  1.0
[/CIF]
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