The material structure described by PuHf3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Pu(1) is bonded to twelve Hf(1,1) atoms to form PuHf12 cuboctahedra that share corners with six equivalent Pu(1)Hf12 cuboctahedra; corners with twelve Hf(1,1)Pu4Hf8 cuboctahedra; edges with eighteen Hf(1,1)Pu4Hf8 cuboctahedra; faces with eight equivalent Pu(1)Hf12 cuboctahedra; and faces with twelve Hf(1,1)Pu4Hf8 cuboctahedra. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Pu(1) and eight Hf(1,1) atoms to form HfPu4Hf8 cuboctahedra that share corners with four equivalent Pu(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Pu4Hf8 cuboctahedra; edges with six equivalent Pu(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Pu4Hf8 cuboctahedra; faces with four equivalent Pu(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Pu4Hf8 cuboctahedra. In the second Hf site, Hf(1) is bonded to four equivalent Pu(1) and eight Hf(1,1) atoms to form HfPu4Hf8 cuboctahedra that share corners with four equivalent Pu(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Pu4Hf8 cuboctahedra; edges with six equivalent Pu(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Pu4Hf8 cuboctahedra; faces with four equivalent Pu(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Pu4Hf8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuHf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.366
_cell_length_b   6.366
_cell_length_c   5.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.639
_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
  Pu  Pu0  1  0.333  0.667  0.750  1.0
  Pu  Pu1  1  0.667  0.333  0.250  1.0
  Hf  Hf2  1  0.165  0.329  0.250  1.0
  Hf  Hf3  1  0.671  0.835  0.250  1.0
  Hf  Hf4  1  0.165  0.835  0.250  1.0
  Hf  Hf5  1  0.835  0.671  0.750  1.0
  Hf  Hf6  1  0.329  0.165  0.750  1.0
  Hf  Hf7  1  0.835  0.165  0.750  1.0
[/CIF]
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The material structure described by PuHf3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. Pu(1) is bonded to twelve Hf(1,1) atoms to form PuHf12 cuboctahedra that share corners with six equivalent Pu(1)Hf12 cuboctahedra; corners with twelve Hf(1,1)Pu4Hf8 cuboctahedra; edges with eighteen Hf(1,1)Pu4Hf8 cuboctahedra; faces with eight equivalent Pu(1)Hf12 cuboctahedra; and faces with twelve Hf(1,1)Pu4Hf8 cuboctahedra. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to four equivalent Pu(1) and eight Hf(1,1) atoms to form HfPu4Hf8 cuboctahedra that share corners with four equivalent Pu(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Pu4Hf8 cuboctahedra; edges with six equivalent Pu(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Pu4Hf8 cuboctahedra; faces with four equivalent Pu(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Pu4Hf8 cuboctahedra. In the second Hf site, Hf(1) is bonded to four equivalent Pu(1) and eight Hf(1,1) atoms to form HfPu4Hf8 cuboctahedra that share corners with four equivalent Pu(1)Hf12 cuboctahedra; corners with fourteen Hf(1,1)Pu4Hf8 cuboctahedra; edges with six equivalent Pu(1)Hf12 cuboctahedra; edges with twelve Hf(1,1)Pu4Hf8 cuboctahedra; faces with four equivalent Pu(1)Hf12 cuboctahedra; and faces with sixteen Hf(1,1)Pu4Hf8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_PuHf3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.366
_cell_length_b   6.366
_cell_length_c   5.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   180.639
_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
  Pu  Pu0  1  0.333  0.667  0.750  1.0
  Pu  Pu1  1  0.667  0.333  0.250  1.0
  Hf  Hf2  1  0.165  0.329  0.250  1.0
  Hf  Hf3  1  0.671  0.835  0.250  1.0
  Hf  Hf4  1  0.165  0.835  0.250  1.0
  Hf  Hf5  1  0.835  0.671  0.750  1.0
  Hf  Hf6  1  0.329  0.165  0.750  1.0
  Hf  Hf7  1  0.835  0.165  0.750  1.0
[/CIF]
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