The structure described by Ti5Te8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form a mixture of corner and edge-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the second Ti site, Ti(2) is bonded to one Te(1), one Te(3), and four equivalent Te(2) atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the third Ti site, Ti(3) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form a mixture of corner and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. In the third Te site, Te(3) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing TeTi4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ti5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.511
_cell_length_b   7.509
_cell_length_c   7.846
_cell_angle_alpha   105.944
_cell_angle_beta   104.841
_cell_angle_gamma   116.457
_symmetry_Int_Tables_number   1
_cell_volume   342.117
_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  0.284  0.784  0.500  1.0
  Ti  Ti1  1  0.716  0.216  0.500  1.0
  Ti  Ti2  1  0.252  0.767  0.019  1.0
  Ti  Ti3  1  0.748  0.233  0.981  1.0
  Ti  Ti4  1  0.000  0.000  1.000  1.0
  Te  Te5  1  0.549  0.775  0.323  1.0
  Te  Te6  1  0.451  0.225  0.677  1.0
  Te  Te7  1  0.461  0.220  0.172  1.0
  Te  Te8  1  0.539  0.780  0.828  1.0
  Te  Te9  1  0.048  0.289  0.828  1.0
  Te  Te10  1  0.952  0.711  0.172  1.0
  Te  Te11  1  0.034  0.300  0.335  1.0
  Te  Te12  1  0.966  0.700  0.665  1.0
[/CIF]
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The structure described by Ti5Te8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Te(1), two equivalent Te(2), and two equivalent Te(3) atoms to form a mixture of corner and edge-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 52-54°. In the second Ti site, Ti(2) is bonded to one Te(1), one Te(3), and four equivalent Te(2) atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the third Ti site, Ti(3) is bonded to two equivalent Te(3) and four equivalent Te(2) atoms to form a mixture of corner and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 51-54°. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted T-shaped geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second Te site, Te(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(3), and two equivalent Ti(2) atoms. In the third Te site, Te(3) is bonded to one Ti(2), one Ti(3), and two equivalent Ti(1) atoms to form a mixture of corner and edge-sharing TeTi4 trigonal pyramids. is represented by the CIF file [CIF]
data_Ti5Te8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.511
_cell_length_b   7.509
_cell_length_c   7.846
_cell_angle_alpha   105.944
_cell_angle_beta   104.841
_cell_angle_gamma   116.457
_symmetry_Int_Tables_number   1
_cell_volume   342.117
_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  0.284  0.784  0.500  1.0
  Ti  Ti1  1  0.716  0.216  0.500  1.0
  Ti  Ti2  1  0.252  0.767  0.019  1.0
  Ti  Ti3  1  0.748  0.233  0.981  1.0
  Ti  Ti4  1  0.000  0.000  1.000  1.0
  Te  Te5  1  0.549  0.775  0.323  1.0
  Te  Te6  1  0.451  0.225  0.677  1.0
  Te  Te7  1  0.461  0.220  0.172  1.0
  Te  Te8  1  0.539  0.780  0.828  1.0
  Te  Te9  1  0.048  0.289  0.828  1.0
  Te  Te10  1  0.952  0.711  0.172  1.0
  Te  Te11  1  0.034  0.300  0.335  1.0
  Te  Te12  1  0.966  0.700  0.665  1.0
[/CIF]
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