The material described by Ba3PuO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O6 octahedra, and faces with four equivalent Pu(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Pu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Pu(1) is bonded to six equivalent O(1) atoms to form PuO6 octahedra that share corners with six equivalent Ba(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Ba(2), four equivalent Ba(1), and one Pu(1) atom. is represented by the CIF card [CIF]
data_Ba3PuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   6.428
_cell_length_c   6.428
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   187.832
_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
  Ba  Ba0  1  0.750  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Pu  Pu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.776  0.776  0.224  1.0
  O  O5  1  0.224  0.224  0.776  1.0
  O  O6  1  0.776  0.224  0.776  1.0
  O  O7  1  0.224  0.776  0.224  1.0
  O  O8  1  0.224  0.776  0.776  1.0
  O  O9  1  0.776  0.224  0.224  1.0
[/CIF]
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The material described by Ba3PuO6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O6 octahedra, and faces with four equivalent Pu(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(1) atoms to form BaO6 octahedra that share corners with six equivalent Pu(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Pu(1) is bonded to six equivalent O(1) atoms to form PuO6 octahedra that share corners with six equivalent Ba(2)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to one Ba(2), four equivalent Ba(1), and one Pu(1) atom. is represented by the CIF card [CIF]
data_Ba3PuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.428
_cell_length_b   6.428
_cell_length_c   6.428
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   187.832
_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
  Ba  Ba0  1  0.750  0.750  0.750  1.0
  Ba  Ba1  1  0.250  0.250  0.250  1.0
  Ba  Ba2  1  0.500  0.500  0.500  1.0
  Pu  Pu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.776  0.776  0.224  1.0
  O  O5  1  0.224  0.224  0.776  1.0
  O  O6  1  0.776  0.224  0.776  1.0
  O  O7  1  0.224  0.776  0.224  1.0
  O  O8  1  0.224  0.776  0.776  1.0
  O  O9  1  0.776  0.224  0.224  1.0
[/CIF]
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