The material described by PaO3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Pa(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form a mixture of distorted face, corner, and edge-sharing PaO12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Pa(1) atoms to form a mixture of corner and edge-sharing OPa4 tetrahedra. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Pa(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   4.021
_cell_angle_alpha   125.623
_cell_angle_beta   125.623
_cell_angle_gamma   80.508
_symmetry_Int_Tables_number   1
_cell_volume   41.438
_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
  Pa  Pa0  1  0.000  0.000  0.000  1.0
  O  O1  1  0.750  0.250  0.500  1.0
  O  O2  1  0.250  0.750  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by PaO3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Pa(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form a mixture of distorted face, corner, and edge-sharing PaO12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Pa(1) atoms to form a mixture of corner and edge-sharing OPa4 tetrahedra. In the second O site, O(2) is bonded in a square co-planar geometry to four equivalent Pa(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_PaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   4.021
_cell_length_c   4.021
_cell_angle_alpha   125.623
_cell_angle_beta   125.623
_cell_angle_gamma   80.508
_symmetry_Int_Tables_number   1
_cell_volume   41.438
_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
  Pa  Pa0  1  0.000  0.000  0.000  1.0
  O  O1  1  0.750  0.250  0.500  1.0
  O  O2  1  0.250  0.750  0.500  1.0
  O  O3  1  0.500  0.500  0.000  1.0
[/CIF]
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