The compound described by Pd2TlSe3 is Ilmenite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to six equivalent Se(1) atoms to form edge-sharing PdSe6 octahedra. In the second Pd site, Pd(2) is bonded to two equivalent Tl(1) and four equivalent Se(1) atoms to form PdTl2Se4 octahedra that share corners with six equivalent Se(1)TlPd3 trigonal pyramids, edges with two equivalent Pd(1)Se6 octahedra, and edges with four equivalent Pd(2)Tl2Se4 octahedra. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Pd(2) and three equivalent Se(1) atoms. Se(1) is bonded to one Pd(1), two equivalent Pd(2), and one Tl(1) atom to form distorted SeTlPd3 trigonal pyramids that share corners with three equivalent Pd(2)Tl2Se4 octahedra, corners with five equivalent Se(1)TlPd3 trigonal pyramids, and edges with four equivalent Se(1)TlPd3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 6-72°. is represented by the CIF card [CIF]
data_TlPd2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.419
_cell_length_b   7.419
_cell_length_c   5.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.676
_cell_formula_units_Z   2
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  0.667  0.333  0.643  1.0
  Tl  Tl1  1  0.333  0.667  0.357  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  Pd  Pd3  1  0.000  0.500  0.000  1.0
  Pd  Pd4  1  0.500  0.000  0.000  1.0
  Pd  Pd5  1  0.500  0.500  0.000  1.0
  Se  Se6  1  0.831  0.169  0.214  1.0
  Se  Se7  1  0.831  0.661  0.214  1.0
  Se  Se8  1  0.339  0.169  0.214  1.0
  Se  Se9  1  0.661  0.831  0.786  1.0
  Se  Se10  1  0.169  0.831  0.786  1.0
  Se  Se11  1  0.169  0.339  0.786  1.0
[/CIF]
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The compound described by Pd2TlSe3 is Ilmenite-like structured and crystallizes in the trigonal P-3m1 space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to six equivalent Se(1) atoms to form edge-sharing PdSe6 octahedra. In the second Pd site, Pd(2) is bonded to two equivalent Tl(1) and four equivalent Se(1) atoms to form PdTl2Se4 octahedra that share corners with six equivalent Se(1)TlPd3 trigonal pyramids, edges with two equivalent Pd(1)Se6 octahedra, and edges with four equivalent Pd(2)Tl2Se4 octahedra. Tl(1) is bonded in a 6-coordinate geometry to three equivalent Pd(2) and three equivalent Se(1) atoms. Se(1) is bonded to one Pd(1), two equivalent Pd(2), and one Tl(1) atom to form distorted SeTlPd3 trigonal pyramids that share corners with three equivalent Pd(2)Tl2Se4 octahedra, corners with five equivalent Se(1)TlPd3 trigonal pyramids, and edges with four equivalent Se(1)TlPd3 trigonal pyramids. The corner-sharing octahedral tilt angles range from 6-72°. is represented by the CIF card [CIF]
data_TlPd2Se3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.419
_cell_length_b   7.419
_cell_length_c   5.951
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   283.676
_cell_formula_units_Z   2
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  0.667  0.333  0.643  1.0
  Tl  Tl1  1  0.333  0.667  0.357  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  Pd  Pd3  1  0.000  0.500  0.000  1.0
  Pd  Pd4  1  0.500  0.000  0.000  1.0
  Pd  Pd5  1  0.500  0.500  0.000  1.0
  Se  Se6  1  0.831  0.169  0.214  1.0
  Se  Se7  1  0.831  0.661  0.214  1.0
  Se  Se8  1  0.339  0.169  0.214  1.0
  Se  Se9  1  0.661  0.831  0.786  1.0
  Se  Se10  1  0.169  0.831  0.786  1.0
  Se  Se11  1  0.169  0.339  0.786  1.0
[/CIF]
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