The material structure described by Pd5HgAs crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Pd(2) and four equivalent Hg(1) atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent Pd(1)Hg4Pd8 cuboctahedra, faces with four equivalent Pd(1)Hg4Pd8 cuboctahedra, and faces with four equivalent Hg(1)Pd12 cuboctahedra. In the second Pd site, Pd(2) is bonded in a 11-coordinate geometry to two equivalent Pd(1), five equivalent Pd(2), two equivalent Hg(1), and two equivalent As(1) atoms. Hg(1) is bonded to four equivalent Pd(1) and eight equivalent Pd(2) atoms to form HgPd12 cuboctahedra that share corners with four equivalent Hg(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)Hg4Pd8 cuboctahedra, and faces with four equivalent Hg(1)Pd12 cuboctahedra. As(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms. is represented by the CIF file [CIF]
data_HgAsPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   4.022
_cell_length_c   7.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.685
_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
  Hg  Hg0  1  0.500  0.500  0.000  1.0
  As  As1  1  0.000  0.000  0.500  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  Pd  Pd3  1  0.500  0.000  0.708  1.0
  Pd  Pd4  1  0.000  0.500  0.708  1.0
  Pd  Pd5  1  0.500  0.000  0.292  1.0
  Pd  Pd6  1  0.000  0.500  0.292  1.0
[/CIF]
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The material structure described by Pd5HgAs crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Pd(2) and four equivalent Hg(1) atoms to form PdHg4Pd8 cuboctahedra that share corners with four equivalent Pd(1)Hg4Pd8 cuboctahedra, faces with four equivalent Pd(1)Hg4Pd8 cuboctahedra, and faces with four equivalent Hg(1)Pd12 cuboctahedra. In the second Pd site, Pd(2) is bonded in a 11-coordinate geometry to two equivalent Pd(1), five equivalent Pd(2), two equivalent Hg(1), and two equivalent As(1) atoms. Hg(1) is bonded to four equivalent Pd(1) and eight equivalent Pd(2) atoms to form HgPd12 cuboctahedra that share corners with four equivalent Hg(1)Pd12 cuboctahedra, faces with four equivalent Pd(1)Hg4Pd8 cuboctahedra, and faces with four equivalent Hg(1)Pd12 cuboctahedra. As(1) is bonded in a body-centered cubic geometry to eight equivalent Pd(2) atoms. is represented by the CIF file [CIF]
data_HgAsPd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.022
_cell_length_b   4.022
_cell_length_c   7.091
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   114.685
_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
  Hg  Hg0  1  0.500  0.500  0.000  1.0
  As  As1  1  0.000  0.000  0.500  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  Pd  Pd3  1  0.500  0.000  0.708  1.0
  Pd  Pd4  1  0.000  0.500  0.708  1.0
  Pd  Pd5  1  0.500  0.000  0.292  1.0
  Pd  Pd6  1  0.000  0.500  0.292  1.0
[/CIF]
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