The structure described by Ba2PrIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) 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 Pr(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ba2PrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.035
_cell_length_c   8.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.264
_cell_formula_units_Z   2
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  0.500  0.000  0.249  1.0
  Ba  Ba1  1  0.500  0.000  0.751  1.0
  Ba  Ba2  1  0.000  0.500  0.750  1.0
  Ba  Ba3  1  0.000  0.500  0.250  1.0
  Pr  Pr4  1  0.500  0.500  0.000  1.0
  Pr  Pr5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.788  0.239  0.000  1.0
  O  O9  1  0.500  0.500  0.269  1.0
  O  O10  1  0.000  0.000  0.769  1.0
  O  O11  1  0.212  0.761  0.000  1.0
  O  O12  1  0.713  0.738  0.500  1.0
  O  O13  1  0.287  0.262  0.500  1.0
  O  O14  1  0.000  0.000  0.231  1.0
  O  O15  1  0.500  0.500  0.731  1.0
  O  O16  1  0.256  0.719  0.500  1.0
  O  O17  1  0.744  0.281  0.500  1.0
  O  O18  1  0.755  0.782  0.000  1.0
  O  O19  1  0.245  0.218  0.000  1.0
[/CIF]
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The structure described by Ba2PrIrO6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pnnm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) 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 Pr(1)O6 octahedra, and faces with four equivalent Ir(1)O6 octahedra. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Ir(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. Ir(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form IrO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. is represented by the CIF file [CIF]
data_Ba2PrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.035
_cell_length_c   8.597
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   313.264
_cell_formula_units_Z   2
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  0.500  0.000  0.249  1.0
  Ba  Ba1  1  0.500  0.000  0.751  1.0
  Ba  Ba2  1  0.000  0.500  0.750  1.0
  Ba  Ba3  1  0.000  0.500  0.250  1.0
  Pr  Pr4  1  0.500  0.500  0.000  1.0
  Pr  Pr5  1  0.000  0.000  0.500  1.0
  Ir  Ir6  1  0.500  0.500  0.500  1.0
  Ir  Ir7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.788  0.239  0.000  1.0
  O  O9  1  0.500  0.500  0.269  1.0
  O  O10  1  0.000  0.000  0.769  1.0
  O  O11  1  0.212  0.761  0.000  1.0
  O  O12  1  0.713  0.738  0.500  1.0
  O  O13  1  0.287  0.262  0.500  1.0
  O  O14  1  0.000  0.000  0.231  1.0
  O  O15  1  0.500  0.500  0.731  1.0
  O  O16  1  0.256  0.719  0.500  1.0
  O  O17  1  0.744  0.281  0.500  1.0
  O  O18  1  0.755  0.782  0.000  1.0
  O  O19  1  0.245  0.218  0.000  1.0
[/CIF]
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