The material structure described by La5TlTe8 crystallizes in the tetragonal I-4 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of distorted face, corner, and edge-sharing LaTe8 hexagonal bipyramids. In the second La site, La(2) is bonded to four equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of distorted face and corner-sharing LaTe8 hexagonal bipyramids. Tl(1) is bonded in a 8-coordinate geometry to four equivalent Te(1) and four equivalent Te(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one La(2), four equivalent La(1), and one Tl(1) atom. In the second Te site, Te(2) is bonded to one La(2), four equivalent La(1), and one Tl(1) atom to form a mixture of distorted face, corner, and edge-sharing TeLa5Tl octahedra. The corner-sharing octahedral tilt angles range from 16-48°. is represented by the CIF card [CIF]
data_La5TlTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.479
_cell_length_b   8.479
_cell_length_c   8.479
_cell_angle_alpha   109.265
_cell_angle_beta   109.884
_cell_angle_gamma   109.265
_symmetry_Int_Tables_number   1
_cell_volume   469.223
_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
  La  La0  1  0.243  0.627  0.376  1.0
  La  La1  1  0.375  0.250  0.625  1.0
  La  La2  1  0.624  0.366  0.251  1.0
  La  La3  1  0.749  0.873  0.115  1.0
  La  La4  1  0.885  0.134  0.757  1.0
  Tl  Tl5  1  0.125  0.750  0.875  1.0
  Te  Te6  1  0.995  0.855  0.490  1.0
  Te  Te7  1  0.152  0.159  0.158  1.0
  Te  Te8  1  0.361  0.496  0.005  1.0
  Te  Te9  1  0.635  0.645  0.639  1.0
  Te  Te10  1  0.507  0.005  0.848  1.0
  Te  Te11  1  0.510  0.004  0.365  1.0
  Te  Te12  1  0.842  0.495  0.002  1.0
  Te  Te13  1  0.998  0.341  0.493  1.0
[/CIF]
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The material structure described by La5TlTe8 crystallizes in the tetragonal I-4 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to four equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of distorted face, corner, and edge-sharing LaTe8 hexagonal bipyramids. In the second La site, La(2) is bonded to four equivalent Te(1) and four equivalent Te(2) atoms to form a mixture of distorted face and corner-sharing LaTe8 hexagonal bipyramids. Tl(1) is bonded in a 8-coordinate geometry to four equivalent Te(1) and four equivalent Te(2) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one La(2), four equivalent La(1), and one Tl(1) atom. In the second Te site, Te(2) is bonded to one La(2), four equivalent La(1), and one Tl(1) atom to form a mixture of distorted face, corner, and edge-sharing TeLa5Tl octahedra. The corner-sharing octahedral tilt angles range from 16-48°. is represented by the CIF card [CIF]
data_La5TlTe8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.479
_cell_length_b   8.479
_cell_length_c   8.479
_cell_angle_alpha   109.265
_cell_angle_beta   109.884
_cell_angle_gamma   109.265
_symmetry_Int_Tables_number   1
_cell_volume   469.223
_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
  La  La0  1  0.243  0.627  0.376  1.0
  La  La1  1  0.375  0.250  0.625  1.0
  La  La2  1  0.624  0.366  0.251  1.0
  La  La3  1  0.749  0.873  0.115  1.0
  La  La4  1  0.885  0.134  0.757  1.0
  Tl  Tl5  1  0.125  0.750  0.875  1.0
  Te  Te6  1  0.995  0.855  0.490  1.0
  Te  Te7  1  0.152  0.159  0.158  1.0
  Te  Te8  1  0.361  0.496  0.005  1.0
  Te  Te9  1  0.635  0.645  0.639  1.0
  Te  Te10  1  0.507  0.005  0.848  1.0
  Te  Te11  1  0.510  0.004  0.365  1.0
  Te  Te12  1  0.842  0.495  0.002  1.0
  Te  Te13  1  0.998  0.341  0.493  1.0
[/CIF]
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