The material described by BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Pu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles range from 19-23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and two equivalent Pu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Pu(1) atoms. is represented by the CIF card [CIF]
data_BaPuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.218
_cell_length_b   6.221
_cell_length_c   8.748
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.387
_cell_formula_units_Z   4
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  0.980  0.005  0.250  1.0
  Ba  Ba1  1  0.480  0.495  0.250  1.0
  Ba  Ba2  1  0.520  0.505  0.750  1.0
  Ba  Ba3  1  0.020  0.995  0.750  1.0
  Pu  Pu4  1  0.500  0.000  0.000  1.0
  Pu  Pu5  1  0.000  0.500  0.500  1.0
  Pu  Pu6  1  0.000  0.500  0.000  1.0
  Pu  Pu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.518  0.930  0.250  1.0
  O  O9  1  0.018  0.570  0.250  1.0
  O  O10  1  0.982  0.430  0.750  1.0
  O  O11  1  0.482  0.070  0.750  1.0
  O  O12  1  0.727  0.270  0.036  1.0
  O  O13  1  0.227  0.230  0.464  1.0
  O  O14  1  0.773  0.770  0.964  1.0
  O  O15  1  0.273  0.730  0.536  1.0
  O  O16  1  0.273  0.730  0.964  1.0
  O  O17  1  0.773  0.770  0.536  1.0
  O  O18  1  0.227  0.230  0.036  1.0
  O  O19  1  0.727  0.270  0.464  1.0
[/CIF]
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The material described by BaPuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1) and six equivalent O(2) atoms. Pu(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles range from 19-23°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to three equivalent Ba(1) and two equivalent Pu(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Pu(1) atoms. is represented by the CIF card [CIF]
data_BaPuO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.218
_cell_length_b   6.221
_cell_length_c   8.748
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   338.387
_cell_formula_units_Z   4
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  0.980  0.005  0.250  1.0
  Ba  Ba1  1  0.480  0.495  0.250  1.0
  Ba  Ba2  1  0.520  0.505  0.750  1.0
  Ba  Ba3  1  0.020  0.995  0.750  1.0
  Pu  Pu4  1  0.500  0.000  0.000  1.0
  Pu  Pu5  1  0.000  0.500  0.500  1.0
  Pu  Pu6  1  0.000  0.500  0.000  1.0
  Pu  Pu7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.518  0.930  0.250  1.0
  O  O9  1  0.018  0.570  0.250  1.0
  O  O10  1  0.982  0.430  0.750  1.0
  O  O11  1  0.482  0.070  0.750  1.0
  O  O12  1  0.727  0.270  0.036  1.0
  O  O13  1  0.227  0.230  0.464  1.0
  O  O14  1  0.773  0.770  0.964  1.0
  O  O15  1  0.273  0.730  0.536  1.0
  O  O16  1  0.273  0.730  0.964  1.0
  O  O17  1  0.773  0.770  0.536  1.0
  O  O18  1  0.227  0.230  0.036  1.0
  O  O19  1  0.727  0.270  0.464  1.0
[/CIF]
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