The compound described by MoTl4Te3 crystallizes in the tetragonal I4/mcm space group. Mo(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form corner-sharing MoTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Tl(1) is bonded in a 1-coordinate geometry to two equivalent Te(2) and three equivalent Te(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1) and six equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 10-coordinate geometry to two equivalent Mo(1) and eight equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4Te3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.068
_cell_length_b   9.068
_cell_length_c   9.068
_cell_angle_alpha   123.245
_cell_angle_beta   123.245
_cell_angle_gamma   84.466
_symmetry_Int_Tables_number   1
_cell_volume   498.851
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.194  0.694  0.211  1.0
  Tl  Tl1  1  0.983  0.194  0.500  1.0
  Tl  Tl2  1  0.694  0.483  0.500  1.0
  Tl  Tl3  1  0.517  0.017  0.211  1.0
  Tl  Tl4  1  0.483  0.983  0.789  1.0
  Tl  Tl5  1  0.306  0.517  0.500  1.0
  Tl  Tl6  1  0.017  0.806  0.500  1.0
  Tl  Tl7  1  0.806  0.306  0.789  1.0
  Te  Te8  1  0.827  0.327  0.155  1.0
  Te  Te9  1  0.250  0.250  0.000  1.0
  Te  Te10  1  0.673  0.827  0.500  1.0
  Te  Te11  1  0.327  0.173  0.500  1.0
  Te  Te12  1  0.750  0.750  0.000  1.0
  Te  Te13  1  0.173  0.673  0.845  1.0
  Mo  Mo14  1  0.500  0.500  0.000  1.0
  Mo  Mo15  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by MoTl4Te3 crystallizes in the tetragonal I4/mcm space group. Mo(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form corner-sharing MoTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-34°. Tl(1) is bonded in a 1-coordinate geometry to two equivalent Te(2) and three equivalent Te(1) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to two equivalent Mo(1) and six equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 10-coordinate geometry to two equivalent Mo(1) and eight equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4Te3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.068
_cell_length_b   9.068
_cell_length_c   9.068
_cell_angle_alpha   123.245
_cell_angle_beta   123.245
_cell_angle_gamma   84.466
_symmetry_Int_Tables_number   1
_cell_volume   498.851
_cell_formula_units_Z   2
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
  Tl  Tl0  1  0.194  0.694  0.211  1.0
  Tl  Tl1  1  0.983  0.194  0.500  1.0
  Tl  Tl2  1  0.694  0.483  0.500  1.0
  Tl  Tl3  1  0.517  0.017  0.211  1.0
  Tl  Tl4  1  0.483  0.983  0.789  1.0
  Tl  Tl5  1  0.306  0.517  0.500  1.0
  Tl  Tl6  1  0.017  0.806  0.500  1.0
  Tl  Tl7  1  0.806  0.306  0.789  1.0
  Te  Te8  1  0.827  0.327  0.155  1.0
  Te  Te9  1  0.250  0.250  0.000  1.0
  Te  Te10  1  0.673  0.827  0.500  1.0
  Te  Te11  1  0.327  0.173  0.500  1.0
  Te  Te12  1  0.750  0.750  0.000  1.0
  Te  Te13  1  0.173  0.673  0.845  1.0
  Mo  Mo14  1  0.500  0.500  0.000  1.0
  Mo  Mo15  1  0.000  0.000  0.000  1.0
[/CIF]
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