The material structure described by Ti3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Ti site, Ti(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of distorted corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Ti(2) atoms. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.605
_cell_length_b   6.477
_cell_length_c   7.048
_cell_angle_alpha   116.656
_cell_angle_beta   104.816
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.921
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.748  0.704  0.495  1.0
  Ti  Ti2  1  0.252  0.296  0.505  1.0
  Se  Se3  1  0.635  0.971  0.270  1.0
  Se  Se4  1  0.365  0.029  0.730  1.0
  Se  Se5  1  0.888  0.548  0.775  1.0
  Se  Se6  1  0.112  0.452  0.225  1.0
[/CIF]
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The material structure described by Ti3Se4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form a mixture of corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. In the second Ti site, Ti(2) is bonded to three equivalent Se(1) and three equivalent Se(2) atoms to form a mixture of distorted corner, face, and edge-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Ti(2) atoms. In the second Se site, Se(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti3Se4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.605
_cell_length_b   6.477
_cell_length_c   7.048
_cell_angle_alpha   116.656
_cell_angle_beta   104.816
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   140.921
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.748  0.704  0.495  1.0
  Ti  Ti2  1  0.252  0.296  0.505  1.0
  Se  Se3  1  0.635  0.971  0.270  1.0
  Se  Se4  1  0.365  0.029  0.730  1.0
  Se  Se5  1  0.888  0.548  0.775  1.0
  Se  Se6  1  0.112  0.452  0.225  1.0
[/CIF]
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