The material described by Pd5PbAs4 crystallizes in the monoclinic Cc space group. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Pd(4), one Pd(5), one Pb(1), one As(1), one As(2), one As(4), and two equivalent As(3) atoms. In the second Pd site, Pd(2) is bonded to one Pd(3), two equivalent Pb(1), one As(1), one As(2), one As(3), and one As(4) atom to form distorted corner-sharing PdAs4PdPb2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third Pd site, Pd(3) is bonded in a 8-coordinate geometry to one Pd(2), one Pd(5), one Pb(1), one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the fourth Pd site, Pd(4) is bonded in a 8-coordinate geometry to one Pd(1), one Pd(5), one Pb(1), one As(1), one As(3), one As(4), and two equivalent As(2) atoms. In the fifth Pd site, Pd(5) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(3), one Pd(4), one Pb(1), one As(2), one As(3), one As(4), and two equivalent As(1) atoms. Pb(1) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(3), one Pd(4), one Pd(5), and two equivalent Pd(2) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(2), one Pd(3), one Pd(4), and two equivalent Pd(5) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(2), one Pd(3), one Pd(5), and two equivalent Pd(4) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Pd(2), one Pd(3), one Pd(4), one Pd(5), and two equivalent Pd(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(2), one Pd(4), one Pd(5), and two equivalent Pd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_As4Pd5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.872
_cell_length_b   6.872
_cell_length_c   9.740
_cell_angle_alpha   74.585
_cell_angle_beta   74.585
_cell_angle_gamma   59.461
_symmetry_Int_Tables_number   1
_cell_volume   377.149
_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
  As  As0  1  0.213  0.567  0.940  1.0
  As  As1  1  0.384  0.034  0.860  1.0
  As  As2  1  0.858  0.163  0.757  1.0
  As  As3  1  0.444  0.739  0.547  1.0
  As  As4  1  0.567  0.213  0.440  1.0
  As  As5  1  0.034  0.384  0.360  1.0
  As  As6  1  0.163  0.858  0.257  1.0
  As  As7  1  0.739  0.444  0.047  1.0
  Pd  Pd8  1  0.046  0.967  0.001  1.0
  Pd  Pd9  1  0.800  0.803  0.897  1.0
  Pd  Pd10  1  0.563  0.618  0.804  1.0
  Pd  Pd11  1  0.246  0.130  0.618  1.0
  Pd  Pd12  1  0.476  0.345  0.678  1.0
  Pd  Pd13  1  0.803  0.800  0.397  1.0
  Pd  Pd14  1  0.967  0.046  0.501  1.0
  Pd  Pd15  1  0.345  0.476  0.178  1.0
  Pd  Pd16  1  0.618  0.563  0.304  1.0
  Pd  Pd17  1  0.130  0.246  0.118  1.0
  Pb  Pb18  1  0.988  0.611  0.652  1.0
  Pb  Pb19  1  0.611  0.988  0.152  1.0
[/CIF]
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The material described by Pd5PbAs4 crystallizes in the monoclinic Cc space group. There are five inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 5-coordinate geometry to one Pd(4), one Pd(5), one Pb(1), one As(1), one As(2), one As(4), and two equivalent As(3) atoms. In the second Pd site, Pd(2) is bonded to one Pd(3), two equivalent Pb(1), one As(1), one As(2), one As(3), and one As(4) atom to form distorted corner-sharing PdAs4PdPb2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the third Pd site, Pd(3) is bonded in a 8-coordinate geometry to one Pd(2), one Pd(5), one Pb(1), one As(1), one As(2), one As(3), and two equivalent As(4) atoms. In the fourth Pd site, Pd(4) is bonded in a 8-coordinate geometry to one Pd(1), one Pd(5), one Pb(1), one As(1), one As(3), one As(4), and two equivalent As(2) atoms. In the fifth Pd site, Pd(5) is bonded in a 9-coordinate geometry to one Pd(1), one Pd(3), one Pd(4), one Pb(1), one As(2), one As(3), one As(4), and two equivalent As(1) atoms. Pb(1) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(3), one Pd(4), one Pd(5), and two equivalent Pd(2) atoms. There are four inequivalent As sites. In the first As site, As(1) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(2), one Pd(3), one Pd(4), and two equivalent Pd(5) atoms. In the second As site, As(2) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(2), one Pd(3), one Pd(5), and two equivalent Pd(4) atoms. In the third As site, As(3) is bonded in a 6-coordinate geometry to one Pd(2), one Pd(3), one Pd(4), one Pd(5), and two equivalent Pd(1) atoms. In the fourth As site, As(4) is bonded in a 6-coordinate geometry to one Pd(1), one Pd(2), one Pd(4), one Pd(5), and two equivalent Pd(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_As4Pd5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.872
_cell_length_b   6.872
_cell_length_c   9.740
_cell_angle_alpha   74.585
_cell_angle_beta   74.585
_cell_angle_gamma   59.461
_symmetry_Int_Tables_number   1
_cell_volume   377.149
_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
  As  As0  1  0.213  0.567  0.940  1.0
  As  As1  1  0.384  0.034  0.860  1.0
  As  As2  1  0.858  0.163  0.757  1.0
  As  As3  1  0.444  0.739  0.547  1.0
  As  As4  1  0.567  0.213  0.440  1.0
  As  As5  1  0.034  0.384  0.360  1.0
  As  As6  1  0.163  0.858  0.257  1.0
  As  As7  1  0.739  0.444  0.047  1.0
  Pd  Pd8  1  0.046  0.967  0.001  1.0
  Pd  Pd9  1  0.800  0.803  0.897  1.0
  Pd  Pd10  1  0.563  0.618  0.804  1.0
  Pd  Pd11  1  0.246  0.130  0.618  1.0
  Pd  Pd12  1  0.476  0.345  0.678  1.0
  Pd  Pd13  1  0.803  0.800  0.397  1.0
  Pd  Pd14  1  0.967  0.046  0.501  1.0
  Pd  Pd15  1  0.345  0.476  0.178  1.0
  Pd  Pd16  1  0.618  0.563  0.304  1.0
  Pd  Pd17  1  0.130  0.246  0.118  1.0
  Pb  Pb18  1  0.988  0.611  0.652  1.0
  Pb  Pb19  1  0.611  0.988  0.152  1.0
[/CIF]
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