The material described by PuAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Pu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(2) and eight equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Pu(1) and four equivalent Au(2) atoms to form a mixture of distorted edge, face, and corner-sharing AuPu4Au4 tetrahedra. In the second Au site, Au(2) is bonded in a 14-coordinate geometry to six equivalent Pu(1) and eight equivalent Au(1) atoms. is represented by the CIF card [CIF]
data_PuAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.906
_cell_length_b   4.906
_cell_length_c   4.906
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   83.479
_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
  Pu  Pu0  1  0.000  0.000  0.000  1.0
  Au  Au1  1  0.250  0.250  0.250  1.0
  Au  Au2  1  0.750  0.750  0.750  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
[/CIF]
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The material described by PuAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. Pu(1) is bonded in a distorted body-centered cubic geometry to six equivalent Au(2) and eight equivalent Au(1) atoms. There are two inequivalent Au sites. In the first Au site, Au(1) is bonded to four equivalent Pu(1) and four equivalent Au(2) atoms to form a mixture of distorted edge, face, and corner-sharing AuPu4Au4 tetrahedra. In the second Au site, Au(2) is bonded in a 14-coordinate geometry to six equivalent Pu(1) and eight equivalent Au(1) atoms. is represented by the CIF card [CIF]
data_PuAu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.906
_cell_length_b   4.906
_cell_length_c   4.906
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   83.479
_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
  Pu  Pu0  1  0.000  0.000  0.000  1.0
  Au  Au1  1  0.250  0.250  0.250  1.0
  Au  Au2  1  0.750  0.750  0.750  1.0
  Au  Au3  1  0.500  0.500  0.500  1.0
[/CIF]
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