The compound described by Pd3Tl2S2 crystallizes in the trigonal R-3m space group. Pd(1) is bonded to two equivalent Tl(1), two equivalent Tl(2), and two equivalent S(1) atoms to form distorted PdTl4S2 octahedra that share corners with two equivalent Tl(2)Pd6S2 hexagonal bipyramids, corners with twelve equivalent Pd(1)Tl4S2 octahedra, and faces with four equivalent Pd(1)Tl4S2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a hexagonal planar geometry to six equivalent Pd(1) atoms. In the second Tl site, Tl(2) is bonded to six equivalent Pd(1) and two equivalent S(1) atoms to form TlPd6S2 hexagonal bipyramids that share corners with six equivalent Tl(2)Pd6S2 hexagonal bipyramids and corners with six equivalent Pd(1)Tl4S2 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded in a 4-coordinate geometry to three equivalent Pd(1) and one Tl(2) atom. is represented by the CIF card [CIF]
data_Tl2Pd3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   5.812
_cell_angle_alpha   60.955
_cell_angle_beta   60.955
_cell_angle_gamma   60.955
_symmetry_Int_Tables_number   1
_cell_volume   141.788
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Pd  Pd2  1  0.000  0.000  0.500  1.0
  Pd  Pd3  1  0.500  0.000  0.000  1.0
  Pd  Pd4  1  0.000  0.500  0.000  1.0
  S  S5  1  0.720  0.720  0.720  1.0
  S  S6  1  0.280  0.280  0.280  1.0
[/CIF]
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The compound described by Pd3Tl2S2 crystallizes in the trigonal R-3m space group. Pd(1) is bonded to two equivalent Tl(1), two equivalent Tl(2), and two equivalent S(1) atoms to form distorted PdTl4S2 octahedra that share corners with two equivalent Tl(2)Pd6S2 hexagonal bipyramids, corners with twelve equivalent Pd(1)Tl4S2 octahedra, and faces with four equivalent Pd(1)Tl4S2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. There are two inequivalent Tl sites. In the first Tl site, Tl(1) is bonded in a hexagonal planar geometry to six equivalent Pd(1) atoms. In the second Tl site, Tl(2) is bonded to six equivalent Pd(1) and two equivalent S(1) atoms to form TlPd6S2 hexagonal bipyramids that share corners with six equivalent Tl(2)Pd6S2 hexagonal bipyramids and corners with six equivalent Pd(1)Tl4S2 octahedra. The corner-sharing octahedral tilt angles are 47°. S(1) is bonded in a 4-coordinate geometry to three equivalent Pd(1) and one Tl(2) atom. is represented by the CIF card [CIF]
data_Tl2Pd3S2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.812
_cell_length_b   5.812
_cell_length_c   5.812
_cell_angle_alpha   60.955
_cell_angle_beta   60.955
_cell_angle_gamma   60.955
_symmetry_Int_Tables_number   1
_cell_volume   141.788
_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  0.000  0.000  0.000  1.0
  Tl  Tl1  1  0.500  0.500  0.500  1.0
  Pd  Pd2  1  0.000  0.000  0.500  1.0
  Pd  Pd3  1  0.500  0.000  0.000  1.0
  Pd  Pd4  1  0.000  0.500  0.000  1.0
  S  S5  1  0.720  0.720  0.720  1.0
  S  S6  1  0.280  0.280  0.280  1.0
[/CIF]
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