The compound described by Pd5TlSe crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to two equivalent Pd(2), two equivalent Tl(1), and two equivalent Se(1) atoms. In the second Pd site, Pd(2) is bonded to eight equivalent Pd(1) and four equivalent Tl(1) atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Tl4Pd8 cuboctahedra, faces with four equivalent Pd(2)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. Tl(1) is bonded to four equivalent Pd(2) and eight equivalent Pd(1) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Tl(1)Pd12 cuboctahedra, faces with four equivalent Pd(2)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. is represented by the CIF card [CIF]
data_TlPd5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.072
_cell_length_b   4.072
_cell_length_c   7.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.511
_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  0.500  0.500  0.000  1.0
  Pd  Pd1  1  0.000  0.500  0.284  1.0
  Pd  Pd2  1  0.000  0.500  0.716  1.0
  Pd  Pd3  1  0.500  0.000  0.284  1.0
  Pd  Pd4  1  0.500  0.000  0.716  1.0
  Pd  Pd5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by Pd5TlSe crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 4-coordinate geometry to two equivalent Pd(2), two equivalent Tl(1), and two equivalent Se(1) atoms. In the second Pd site, Pd(2) is bonded to eight equivalent Pd(1) and four equivalent Tl(1) atoms to form distorted PdTl4Pd8 cuboctahedra that share corners with four equivalent Pd(2)Tl4Pd8 cuboctahedra, faces with four equivalent Pd(2)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. Tl(1) is bonded to four equivalent Pd(2) and eight equivalent Pd(1) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Tl(1)Pd12 cuboctahedra, faces with four equivalent Pd(2)Tl4Pd8 cuboctahedra, and faces with four equivalent Tl(1)Pd12 cuboctahedra. Se(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(1) atoms. is represented by the CIF card [CIF]
data_TlPd5Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.072
_cell_length_b   4.072
_cell_length_c   7.146
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.511
_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  0.500  0.500  0.000  1.0
  Pd  Pd1  1  0.000  0.500  0.284  1.0
  Pd  Pd2  1  0.000  0.500  0.716  1.0
  Pd  Pd3  1  0.500  0.000  0.284  1.0
  Pd  Pd4  1  0.500  0.000  0.716  1.0
  Pd  Pd5  1  0.000  0.000  0.000  1.0
  Se  Se6  1  0.000  0.000  0.500  1.0
[/CIF]
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