The crystal structure described by Ti3Te4 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 Te(2) and four equivalent Te(1) atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Ti site, Ti(2) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form a mixture of distorted corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Ti(2) atoms. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.883
_cell_length_b   7.049
_cell_length_c   7.543
_cell_angle_alpha   117.420
_cell_angle_beta   104.917
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.397
_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  0.751  0.704  0.501  1.0
  Ti  Ti2  1  0.249  0.296  0.499  1.0
  Te  Te3  1  0.635  0.967  0.271  1.0
  Te  Te4  1  0.365  0.033  0.729  1.0
  Te  Te5  1  0.110  0.452  0.220  1.0
  Te  Te6  1  0.890  0.548  0.780  1.0
[/CIF]
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The crystal structure described by Ti3Te4 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 Te(2) and four equivalent Te(1) atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. In the second Ti site, Ti(2) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form a mixture of distorted corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedral tilt angles range from 49-57°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to two equivalent Ti(1) and three equivalent Ti(2) atoms. In the second Te site, Te(2) is bonded in a 4-coordinate geometry to one Ti(1) and three equivalent Ti(2) atoms. is represented by the CIF card [CIF]
data_Ti3Te4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.883
_cell_length_b   7.049
_cell_length_c   7.543
_cell_angle_alpha   117.420
_cell_angle_beta   104.917
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.397
_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  0.751  0.704  0.501  1.0
  Ti  Ti2  1  0.249  0.296  0.499  1.0
  Te  Te3  1  0.635  0.967  0.271  1.0
  Te  Te4  1  0.365  0.033  0.729  1.0
  Te  Te5  1  0.110  0.452  0.220  1.0
  Te  Te6  1  0.890  0.548  0.780  1.0
[/CIF]
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