The compound described by Tl9SnTe6 crystallizes in the tetragonal I4/m space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to three equivalent Te(1) atoms. In the second Tl site, Tl(2) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form TlTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. Sn(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form SnTe6 octahedra that share corners with six equivalent Tl(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to one Tl(2), six equivalent Tl(1), and one Sn(1) atom. In the second Te site, Te(2) is bonded in a distorted linear geometry to one Tl(2) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Tl9SnTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.128
_cell_length_b   9.128
_cell_length_c   9.129
_cell_angle_alpha   121.069
_cell_angle_beta   121.072
_cell_angle_gamma   88.152
_symmetry_Int_Tables_number   1
_cell_volume   528.902
_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
  Tl  Tl0  1  0.805  0.011  0.499  1.0
  Tl  Tl1  1  0.511  0.305  0.501  1.0
  Tl  Tl2  1  0.305  0.805  0.794  1.0
  Tl  Tl3  1  0.010  0.511  0.206  1.0
  Tl  Tl4  1  0.195  0.989  0.501  1.0
  Tl  Tl5  1  0.489  0.695  0.499  1.0
  Tl  Tl6  1  0.695  0.195  0.206  1.0
  Tl  Tl7  1  0.990  0.489  0.794  1.0
  Tl  Tl8  1  0.500  0.500  0.000  1.0
  Sn  Sn9  1  0.000  0.000  0.000  1.0
  Te  Te10  1  0.849  0.675  0.524  1.0
  Te  Te11  1  0.151  0.325  0.476  1.0
  Te  Te12  1  0.326  0.850  0.175  1.0
  Te  Te13  1  0.674  0.150  0.825  1.0
  Te  Te14  1  0.762  0.762  0.000  1.0
  Te  Te15  1  0.238  0.238  0.000  1.0
[/CIF]
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The compound described by Tl9SnTe6 crystallizes in the tetragonal I4/m space group. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a 2-coordinate geometry to three equivalent Te(1) atoms. In the second Tl site, Tl(2) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form TlTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. Sn(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form SnTe6 octahedra that share corners with six equivalent Tl(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-39°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to one Tl(2), six equivalent Tl(1), and one Sn(1) atom. In the second Te site, Te(2) is bonded in a distorted linear geometry to one Tl(2) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Tl9SnTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.128
_cell_length_b   9.128
_cell_length_c   9.129
_cell_angle_alpha   121.069
_cell_angle_beta   121.072
_cell_angle_gamma   88.152
_symmetry_Int_Tables_number   1
_cell_volume   528.902
_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
  Tl  Tl0  1  0.805  0.011  0.499  1.0
  Tl  Tl1  1  0.511  0.305  0.501  1.0
  Tl  Tl2  1  0.305  0.805  0.794  1.0
  Tl  Tl3  1  0.010  0.511  0.206  1.0
  Tl  Tl4  1  0.195  0.989  0.501  1.0
  Tl  Tl5  1  0.489  0.695  0.499  1.0
  Tl  Tl6  1  0.695  0.195  0.206  1.0
  Tl  Tl7  1  0.990  0.489  0.794  1.0
  Tl  Tl8  1  0.500  0.500  0.000  1.0
  Sn  Sn9  1  0.000  0.000  0.000  1.0
  Te  Te10  1  0.849  0.675  0.524  1.0
  Te  Te11  1  0.151  0.325  0.476  1.0
  Te  Te12  1  0.326  0.850  0.175  1.0
  Te  Te13  1  0.674  0.150  0.825  1.0
  Te  Te14  1  0.762  0.762  0.000  1.0
  Te  Te15  1  0.238  0.238  0.000  1.0
[/CIF]
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