The compound described by Pu3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to four equivalent I(1) atoms to form a mixture of distorted edge and corner-sharing PuI4 cuboctahedra. In the second Pu site, Pu(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. I(1) is bonded to four equivalent Pu(2) and eight equivalent Pu(1) atoms to form a mixture of edge, face, and corner-sharing IPu12 cuboctahedra. is represented by the CIF card [CIF]
data_Pu3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.738
_cell_length_c   5.738
_cell_angle_alpha   133.988
_cell_angle_beta   133.988
_cell_angle_gamma   67.106
_symmetry_Int_Tables_number   1
_cell_volume   96.197
_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  0.750  0.250  0.500  1.0
  Pu  Pu1  1  0.250  0.750  0.500  1.0
  Pu  Pu2  1  0.500  0.500  0.000  1.0
  I  I3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Pu3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Pu sites. In the first Pu site, Pu(1) is bonded to four equivalent I(1) atoms to form a mixture of distorted edge and corner-sharing PuI4 cuboctahedra. In the second Pu site, Pu(2) is bonded in a square co-planar geometry to four equivalent I(1) atoms. I(1) is bonded to four equivalent Pu(2) and eight equivalent Pu(1) atoms to form a mixture of edge, face, and corner-sharing IPu12 cuboctahedra. is represented by the CIF card [CIF]
data_Pu3I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.738
_cell_length_c   5.738
_cell_angle_alpha   133.988
_cell_angle_beta   133.988
_cell_angle_gamma   67.106
_symmetry_Int_Tables_number   1
_cell_volume   96.197
_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  0.750  0.250  0.500  1.0
  Pu  Pu1  1  0.250  0.750  0.500  1.0
  Pu  Pu2  1  0.500  0.500  0.000  1.0
  I  I3  1  0.000  0.000  0.000  1.0
[/CIF]
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