The material described by Ba2PrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent O(1) and four equivalent O(2) atoms. Pr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Pr(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_Ba2PrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   6.259
_cell_length_c   6.311
_cell_angle_alpha   60.039
_cell_angle_beta   60.039
_cell_angle_gamma   60.129
_symmetry_Int_Tables_number   1
_cell_volume   175.088
_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  0.752  0.752  0.742  1.0
  Ba  Ba1  1  0.248  0.248  0.258  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Bi  Bi3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.737  0.737  0.193  1.0
  O  O5  1  0.263  0.263  0.807  1.0
  O  O6  1  0.702  0.222  0.301  1.0
  O  O7  1  0.298  0.778  0.699  1.0
  O  O8  1  0.778  0.298  0.699  1.0
  O  O9  1  0.222  0.702  0.301  1.0
[/CIF]
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The material described by Ba2PrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 5-coordinate geometry to three equivalent O(1) and four equivalent O(2) atoms. Pr(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. Bi(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Pr(1), and one Bi(1) atom. is represented by the CIF card [CIF]
data_Ba2PrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   6.259
_cell_length_c   6.311
_cell_angle_alpha   60.039
_cell_angle_beta   60.039
_cell_angle_gamma   60.129
_symmetry_Int_Tables_number   1
_cell_volume   175.088
_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  0.752  0.752  0.742  1.0
  Ba  Ba1  1  0.248  0.248  0.258  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Bi  Bi3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.737  0.737  0.193  1.0
  O  O5  1  0.263  0.263  0.807  1.0
  O  O6  1  0.702  0.222  0.301  1.0
  O  O7  1  0.298  0.778  0.699  1.0
  O  O8  1  0.778  0.298  0.699  1.0
  O  O9  1  0.222  0.702  0.301  1.0
[/CIF]
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