The material described by Ti5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to eight equivalent Ti(2) and four equivalent Te(1) atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent Ti(2)Ti2Te5 square pyramids, edges with eight equivalent Ti(2)Ti2Te5 square pyramids, and faces with two equivalent Ti(1)Ti8Te4 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Ti(1) and five equivalent Te(1) atoms to form distorted TiTi2Te5 square pyramids that share  a cornercorner with one Ti(1)Ti8Te4 cuboctahedra, corners with six equivalent Ti(2)Ti2Te5 square pyramids, edges with two equivalent Ti(1)Ti8Te4 cuboctahedra, edges with seven equivalent Ti(2)Ti2Te5 square pyramids, and faces with four equivalent Ti(2)Ti2Te5 square pyramids. Te(1) is bonded in a 6-coordinate geometry to one Ti(1) and five equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti5Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.758
_cell_length_b   7.452
_cell_length_c   7.452
_cell_angle_alpha   86.355
_cell_angle_beta   75.395
_cell_angle_gamma   75.395
_symmetry_Int_Tables_number   1
_cell_volume   195.408
_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  0.314  0.065  0.307  1.0
  Ti  Ti2  1  0.621  0.693  0.065  1.0
  Ti  Ti3  1  0.379  0.307  0.935  1.0
  Ti  Ti4  1  0.686  0.935  0.693  1.0
  Te  Te5  1  0.060  0.218  0.662  1.0
  Te  Te6  1  0.722  0.338  0.218  1.0
  Te  Te7  1  0.278  0.662  0.782  1.0
  Te  Te8  1  0.940  0.782  0.338  1.0
[/CIF]
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The material described by Ti5Te4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to eight equivalent Ti(2) and four equivalent Te(1) atoms to form distorted TiTi8Te4 cuboctahedra that share corners with four equivalent Ti(2)Ti2Te5 square pyramids, edges with eight equivalent Ti(2)Ti2Te5 square pyramids, and faces with two equivalent Ti(1)Ti8Te4 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Ti(1) and five equivalent Te(1) atoms to form distorted TiTi2Te5 square pyramids that share  a cornercorner with one Ti(1)Ti8Te4 cuboctahedra, corners with six equivalent Ti(2)Ti2Te5 square pyramids, edges with two equivalent Ti(1)Ti8Te4 cuboctahedra, edges with seven equivalent Ti(2)Ti2Te5 square pyramids, and faces with four equivalent Ti(2)Ti2Te5 square pyramids. Te(1) is bonded in a 6-coordinate geometry to one Ti(1) and five equivalent Ti(2) atoms. is represented by the CIF file [CIF]
data_Ti5Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.758
_cell_length_b   7.452
_cell_length_c   7.452
_cell_angle_alpha   86.355
_cell_angle_beta   75.395
_cell_angle_gamma   75.395
_symmetry_Int_Tables_number   1
_cell_volume   195.408
_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  0.314  0.065  0.307  1.0
  Ti  Ti2  1  0.621  0.693  0.065  1.0
  Ti  Ti3  1  0.379  0.307  0.935  1.0
  Ti  Ti4  1  0.686  0.935  0.693  1.0
  Te  Te5  1  0.060  0.218  0.662  1.0
  Te  Te6  1  0.722  0.338  0.218  1.0
  Te  Te7  1  0.278  0.662  0.782  1.0
  Te  Te8  1  0.940  0.782  0.338  1.0
[/CIF]
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