The compound described by Tl8PbSnTe6 crystallizes in the tetragonal I4/m space group. Tl(1) is bonded in a 1-coordinate geometry to three equivalent Te(1) atoms. Pb(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form PbTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. 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 Pb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to six equivalent Tl(1), one Pb(1), and one Sn(1) atom. In the second Te site, Te(2) is bonded in a distorted linear geometry to one Pb(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Tl8SnTe6Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.219
_cell_length_b   9.219
_cell_length_c   9.219
_cell_angle_alpha   121.908
_cell_angle_beta   121.908
_cell_angle_gamma   86.725
_symmetry_Int_Tables_number   1
_cell_volume   537.097
_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  0.512  0.304  0.499  1.0
  Tl  Tl1  1  0.805  0.013  0.501  1.0
  Tl  Tl2  1  0.013  0.512  0.208  1.0
  Tl  Tl3  1  0.304  0.805  0.792  1.0
  Tl  Tl4  1  0.488  0.696  0.501  1.0
  Tl  Tl5  1  0.195  0.987  0.499  1.0
  Tl  Tl6  1  0.987  0.488  0.792  1.0
  Tl  Tl7  1  0.696  0.195  0.208  1.0
  Sn  Sn8  1  0.000  0.000  0.000  1.0
  Te  Te9  1  0.162  0.332  0.494  1.0
  Te  Te10  1  0.838  0.668  0.506  1.0
  Te  Te11  1  0.668  0.162  0.830  1.0
  Te  Te12  1  0.332  0.838  0.170  1.0
  Te  Te13  1  0.753  0.753  0.000  1.0
  Te  Te14  1  0.247  0.247  0.000  1.0
  Pb  Pb15  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by Tl8PbSnTe6 crystallizes in the tetragonal I4/m space group. Tl(1) is bonded in a 1-coordinate geometry to three equivalent Te(1) atoms. Pb(1) is bonded to two equivalent Te(2) and four equivalent Te(1) atoms to form PbTe6 octahedra that share corners with six equivalent Sn(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. 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 Pb(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 8-coordinate geometry to six equivalent Tl(1), one Pb(1), and one Sn(1) atom. In the second Te site, Te(2) is bonded in a distorted linear geometry to one Pb(1) and one Sn(1) atom. is represented by the CIF file [CIF]
data_Tl8SnTe6Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.219
_cell_length_b   9.219
_cell_length_c   9.219
_cell_angle_alpha   121.908
_cell_angle_beta   121.908
_cell_angle_gamma   86.725
_symmetry_Int_Tables_number   1
_cell_volume   537.097
_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  0.512  0.304  0.499  1.0
  Tl  Tl1  1  0.805  0.013  0.501  1.0
  Tl  Tl2  1  0.013  0.512  0.208  1.0
  Tl  Tl3  1  0.304  0.805  0.792  1.0
  Tl  Tl4  1  0.488  0.696  0.501  1.0
  Tl  Tl5  1  0.195  0.987  0.499  1.0
  Tl  Tl6  1  0.987  0.488  0.792  1.0
  Tl  Tl7  1  0.696  0.195  0.208  1.0
  Sn  Sn8  1  0.000  0.000  0.000  1.0
  Te  Te9  1  0.162  0.332  0.494  1.0
  Te  Te10  1  0.838  0.668  0.506  1.0
  Te  Te11  1  0.668  0.162  0.830  1.0
  Te  Te12  1  0.332  0.838  0.170  1.0
  Te  Te13  1  0.753  0.753  0.000  1.0
  Te  Te14  1  0.247  0.247  0.000  1.0
  Pb  Pb15  1  0.500  0.500  0.000  1.0
[/CIF]
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