The material described by La5TlS8 crystallizes in the tetragonal I-4 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Tl(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(1) atoms. In the second S site, S(2) is bonded to one La(2), four equivalent La(1), and one Tl(1) atom to form a mixture of distorted corner, edge, and face-sharing SLa5Tl octahedra. The corner-sharing octahedral tilt angles range from 17-46°. is represented by the CIF card [CIF]
data_La5TlS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.648
_cell_length_b   7.648
_cell_length_c   7.648
_cell_angle_alpha   109.056
_cell_angle_beta   109.055
_cell_angle_gamma   110.305
_symmetry_Int_Tables_number   1
_cell_volume   344.257
_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  0.236  0.118  0.614  1.0
  La  La1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.882  0.496  0.118  1.0
  La  La3  1  0.504  0.622  0.386  1.0
  La  La4  1  0.378  0.764  0.882  1.0
  Tl  Tl5  1  1.000  0.000  1.000  1.0
  S  S6  1  0.761  0.870  0.259  1.0
  S  S7  1  0.286  0.870  0.260  1.0
  S  S8  1  0.130  0.390  0.415  1.0
  S  S9  1  0.610  0.026  0.740  1.0
  S  S10  1  0.498  0.239  0.109  1.0
  S  S11  1  0.612  0.502  0.741  1.0
  S  S12  1  0.130  0.388  0.891  1.0
  S  S13  1  0.974  0.714  0.585  1.0
[/CIF]
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The material described by La5TlS8 crystallizes in the tetragonal I-4 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent S(2) atoms. Tl(1) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to one La(2) and four equivalent La(1) atoms. In the second S site, S(2) is bonded to one La(2), four equivalent La(1), and one Tl(1) atom to form a mixture of distorted corner, edge, and face-sharing SLa5Tl octahedra. The corner-sharing octahedral tilt angles range from 17-46°. is represented by the CIF card [CIF]
data_La5TlS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.648
_cell_length_b   7.648
_cell_length_c   7.648
_cell_angle_alpha   109.056
_cell_angle_beta   109.055
_cell_angle_gamma   110.305
_symmetry_Int_Tables_number   1
_cell_volume   344.257
_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  0.236  0.118  0.614  1.0
  La  La1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.882  0.496  0.118  1.0
  La  La3  1  0.504  0.622  0.386  1.0
  La  La4  1  0.378  0.764  0.882  1.0
  Tl  Tl5  1  1.000  0.000  1.000  1.0
  S  S6  1  0.761  0.870  0.259  1.0
  S  S7  1  0.286  0.870  0.260  1.0
  S  S8  1  0.130  0.390  0.415  1.0
  S  S9  1  0.610  0.026  0.740  1.0
  S  S10  1  0.498  0.239  0.109  1.0
  S  S11  1  0.612  0.502  0.741  1.0
  S  S12  1  0.130  0.388  0.891  1.0
  S  S13  1  0.974  0.714  0.585  1.0
[/CIF]
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