The material described by CuTl4Te3 crystallizes in the tetragonal I4/mcm space group. Cu(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form corner-sharing CuTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. Tl(1) is bonded in a 3-coordinate geometry to two equivalent Te(1) and three equivalent Te(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted linear geometry to two equivalent Cu(1) and eight equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to two equivalent Cu(1) and six equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4CuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.789
_cell_length_b   8.789
_cell_length_c   8.789
_cell_angle_alpha   119.923
_cell_angle_beta   119.923
_cell_angle_gamma   90.134
_symmetry_Int_Tables_number   1
_cell_volume   480.562
_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  0.694  0.194  0.204  1.0
  Tl  Tl1  1  0.489  0.694  0.500  1.0
  Tl  Tl2  1  0.194  0.989  0.500  1.0
  Tl  Tl3  1  0.011  0.511  0.204  1.0
  Tl  Tl4  1  0.989  0.489  0.796  1.0
  Tl  Tl5  1  0.806  0.011  0.500  1.0
  Tl  Tl6  1  0.511  0.306  0.500  1.0
  Tl  Tl7  1  0.306  0.806  0.796  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Te  Te10  1  0.250  0.250  0.000  1.0
  Te  Te11  1  0.340  0.840  0.180  1.0
  Te  Te12  1  0.160  0.340  0.500  1.0
  Te  Te13  1  0.840  0.660  0.500  1.0
  Te  Te14  1  0.660  0.160  0.820  1.0
  Te  Te15  1  0.750  0.750  0.000  1.0
[/CIF]
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The material described by CuTl4Te3 crystallizes in the tetragonal I4/mcm space group. Cu(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form corner-sharing CuTe6 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. Tl(1) is bonded in a 3-coordinate geometry to two equivalent Te(1) and three equivalent Te(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a distorted linear geometry to two equivalent Cu(1) and eight equivalent Tl(1) atoms. In the second Te site, Te(2) is bonded in a 8-coordinate geometry to two equivalent Cu(1) and six equivalent Tl(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tl4CuTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.789
_cell_length_b   8.789
_cell_length_c   8.789
_cell_angle_alpha   119.923
_cell_angle_beta   119.923
_cell_angle_gamma   90.134
_symmetry_Int_Tables_number   1
_cell_volume   480.562
_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  0.694  0.194  0.204  1.0
  Tl  Tl1  1  0.489  0.694  0.500  1.0
  Tl  Tl2  1  0.194  0.989  0.500  1.0
  Tl  Tl3  1  0.011  0.511  0.204  1.0
  Tl  Tl4  1  0.989  0.489  0.796  1.0
  Tl  Tl5  1  0.806  0.011  0.500  1.0
  Tl  Tl6  1  0.511  0.306  0.500  1.0
  Tl  Tl7  1  0.306  0.806  0.796  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Te  Te10  1  0.250  0.250  0.000  1.0
  Te  Te11  1  0.340  0.840  0.180  1.0
  Te  Te12  1  0.160  0.340  0.500  1.0
  Te  Te13  1  0.840  0.660  0.500  1.0
  Te  Te14  1  0.660  0.160  0.820  1.0
  Te  Te15  1  0.750  0.750  0.000  1.0
[/CIF]
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