The material structure described by Pd3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Pd sites. In the first Pd site, Pd(3) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Tl(1) atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Pd(1)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, faces with five equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with five equivalent Tl(1)Pd12 cuboctahedra. In the second Pd site, Pd(1) is bonded to four equivalent Pd(3) and four equivalent Tl(1) atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with eight equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(1)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(2)Tl4Pd4 cuboctahedra, and faces with four equivalent Pd(1)Tl4Pd4 cuboctahedra. In the third Pd site, Pd(2) is bonded to four equivalent Pd(3) and four equivalent Tl(1) atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with eight equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(1)Tl4Pd4 cuboctahedra, and faces with four equivalent Pd(2)Tl4Pd4 cuboctahedra. Tl(1) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(3) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, corners with eight equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(1)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, faces with five equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with five equivalent Tl(1)Pd12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.145
_cell_length_b   4.145
_cell_length_c   8.270
_cell_angle_alpha   104.516
_cell_angle_beta   104.516
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   132.876
_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  0.875  0.875  0.749  1.0
  Tl  Tl1  1  0.125  0.125  0.251  1.0
  Pd  Pd2  1  0.500  0.000  0.000  1.0
  Pd  Pd3  1  0.000  0.500  0.000  1.0
  Pd  Pd4  1  0.250  0.750  0.500  1.0
  Pd  Pd5  1  0.750  0.250  0.500  1.0
  Pd  Pd6  1  0.626  0.626  0.251  1.0
  Pd  Pd7  1  0.374  0.374  0.749  1.0
[/CIF]
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The material structure described by Pd3Tl is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are three inequivalent Pd sites. In the first Pd site, Pd(3) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Tl(1) atoms to form PdTl4Pd8 cuboctahedra that share corners with four equivalent Tl(1)Pd12 cuboctahedra, corners with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Pd(1)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, faces with five equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with five equivalent Tl(1)Pd12 cuboctahedra. In the second Pd site, Pd(1) is bonded to four equivalent Pd(3) and four equivalent Tl(1) atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with eight equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(1)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(2)Tl4Pd4 cuboctahedra, and faces with four equivalent Pd(1)Tl4Pd4 cuboctahedra. In the third Pd site, Pd(2) is bonded to four equivalent Pd(3) and four equivalent Tl(1) atoms to form distorted PdTl4Pd4 cuboctahedra that share corners with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with eight equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, edges with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, faces with two equivalent Pd(1)Tl4Pd4 cuboctahedra, and faces with four equivalent Pd(2)Tl4Pd4 cuboctahedra. Tl(1) is bonded to four equivalent Pd(1), four equivalent Pd(2), and four equivalent Pd(3) atoms to form TlPd12 cuboctahedra that share corners with four equivalent Pd(3)Tl4Pd8 cuboctahedra, corners with eight equivalent Pd(1)Tl4Pd4 cuboctahedra, corners with eight equivalent Pd(2)Tl4Pd4 cuboctahedra, corners with eight equivalent Tl(1)Pd12 cuboctahedra, edges with four equivalent Pd(1)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(2)Tl4Pd4 cuboctahedra, edges with four equivalent Pd(3)Tl4Pd8 cuboctahedra, edges with four equivalent Tl(1)Pd12 cuboctahedra, faces with five equivalent Pd(3)Tl4Pd8 cuboctahedra, and faces with five equivalent Tl(1)Pd12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TlPd3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.145
_cell_length_b   4.145
_cell_length_c   8.270
_cell_angle_alpha   104.516
_cell_angle_beta   104.516
_cell_angle_gamma   90.017
_symmetry_Int_Tables_number   1
_cell_volume   132.876
_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  0.875  0.875  0.749  1.0
  Tl  Tl1  1  0.125  0.125  0.251  1.0
  Pd  Pd2  1  0.500  0.000  0.000  1.0
  Pd  Pd3  1  0.000  0.500  0.000  1.0
  Pd  Pd4  1  0.250  0.750  0.500  1.0
  Pd  Pd5  1  0.750  0.250  0.500  1.0
  Pd  Pd6  1  0.626  0.626  0.251  1.0
  Pd  Pd7  1  0.374  0.374  0.749  1.0
[/CIF]
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