The structure described by PuNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Pu site, Pu(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Pu(2), three equivalent Pu(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form NiPu5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Pu6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Pu5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Pu5Ni7 cuboctahedra, faces with three equivalent Ni(3)Pu6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Pu5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Pu(2), three equivalent Ni(2), and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Pu(1) and six equivalent Ni(1) atoms to form NiPu6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Pu5Ni7 cuboctahedra, edges with six equivalent Ni(3)Pu6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Pu5Ni7 cuboctahedra. is represented by the CIF card [CIF]
data_PuNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.731
_cell_length_b   8.731
_cell_length_c   8.731
_cell_angle_alpha   33.154
_cell_angle_beta   33.154
_cell_angle_gamma   33.154
_symmetry_Int_Tables_number   1
_cell_volume   177.225
_cell_formula_units_Z   3
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  0.143  0.143  0.143  1.0
  Pu  Pu1  1  0.000  0.000  0.000  1.0
  Pu  Pu2  1  0.857  0.857  0.857  1.0
  Ni  Ni3  1  0.418  0.418  0.918  1.0
  Ni  Ni4  1  0.418  0.918  0.418  1.0
  Ni  Ni5  1  0.667  0.667  0.667  1.0
  Ni  Ni6  1  0.582  0.582  0.082  1.0
  Ni  Ni7  1  0.918  0.418  0.418  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.582  0.082  0.582  1.0
  Ni  Ni10  1  0.333  0.333  0.333  1.0
  Ni  Ni11  1  0.082  0.582  0.582  1.0
[/CIF]
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The structure described by PuNi3 crystallizes in the trigonal R-3m space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded in a 12-coordinate geometry to three equivalent Ni(3) and nine equivalent Ni(1) atoms. In the second Pu site, Pu(2) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) and twelve equivalent Ni(1) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Pu(2), three equivalent Pu(1), one Ni(3), two equivalent Ni(2), and four equivalent Ni(1) atoms to form NiPu5Ni7 cuboctahedra that share corners with two equivalent Ni(3)Pu6Ni6 cuboctahedra, corners with fifteen equivalent Ni(1)Pu5Ni7 cuboctahedra, edges with eight equivalent Ni(1)Pu5Ni7 cuboctahedra, faces with three equivalent Ni(3)Pu6Ni6 cuboctahedra, and faces with eleven equivalent Ni(1)Pu5Ni7 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Pu(2), three equivalent Ni(2), and six equivalent Ni(1) atoms. In the third Ni site, Ni(3) is bonded to six equivalent Pu(1) and six equivalent Ni(1) atoms to form NiPu6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Pu5Ni7 cuboctahedra, edges with six equivalent Ni(3)Pu6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Pu5Ni7 cuboctahedra. is represented by the CIF card [CIF]
data_PuNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.731
_cell_length_b   8.731
_cell_length_c   8.731
_cell_angle_alpha   33.154
_cell_angle_beta   33.154
_cell_angle_gamma   33.154
_symmetry_Int_Tables_number   1
_cell_volume   177.225
_cell_formula_units_Z   3
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  0.143  0.143  0.143  1.0
  Pu  Pu1  1  0.000  0.000  0.000  1.0
  Pu  Pu2  1  0.857  0.857  0.857  1.0
  Ni  Ni3  1  0.418  0.418  0.918  1.0
  Ni  Ni4  1  0.418  0.918  0.418  1.0
  Ni  Ni5  1  0.667  0.667  0.667  1.0
  Ni  Ni6  1  0.582  0.582  0.082  1.0
  Ni  Ni7  1  0.918  0.418  0.418  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.582  0.082  0.582  1.0
  Ni  Ni10  1  0.333  0.333  0.333  1.0
  Ni  Ni11  1  0.082  0.582  0.582  1.0
[/CIF]
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