The material described by Ba2PrIrO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. 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. The corner-sharing octahedral tilt angles range from 13-14°. 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. The corner-sharing octahedral tilt angles range from 13-14°. 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 2-coordinate 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 2-coordinate geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba2PrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.092
_cell_length_b   6.106
_cell_length_c   8.616
_cell_angle_alpha   90.053
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.473
_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  0.488  0.501  0.749  1.0
  Ba  Ba1  1  0.988  0.999  0.751  1.0
  Ba  Ba2  1  0.512  0.499  0.251  1.0
  Ba  Ba3  1  0.012  0.001  0.249  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Ir  Ir6  1  0.500  0.000  0.500  1.0
  Ir  Ir7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.004  0.458  0.771  1.0
  O  O9  1  0.504  0.042  0.729  1.0
  O  O10  1  0.996  0.542  0.229  1.0
  O  O11  1  0.496  0.958  0.271  1.0
  O  O12  1  0.211  0.748  0.979  1.0
  O  O13  1  0.711  0.752  0.521  1.0
  O  O14  1  0.749  0.211  0.477  1.0
  O  O15  1  0.249  0.289  0.023  1.0
  O  O16  1  0.789  0.252  0.021  1.0
  O  O17  1  0.289  0.248  0.479  1.0
  O  O18  1  0.251  0.789  0.523  1.0
  O  O19  1  0.751  0.711  0.977  1.0
[/CIF]
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The material described by Ba2PrIrO6 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. 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. The corner-sharing octahedral tilt angles range from 13-14°. 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. The corner-sharing octahedral tilt angles range from 13-14°. 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 2-coordinate 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 2-coordinate geometry to four equivalent Ba(1), one Pr(1), and one Ir(1) atom. is represented by the CIF card [CIF]
data_Ba2PrIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.092
_cell_length_b   6.106
_cell_length_c   8.616
_cell_angle_alpha   90.053
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   320.473
_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  0.488  0.501  0.749  1.0
  Ba  Ba1  1  0.988  0.999  0.751  1.0
  Ba  Ba2  1  0.512  0.499  0.251  1.0
  Ba  Ba3  1  0.012  0.001  0.249  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.500  1.0
  Ir  Ir6  1  0.500  0.000  0.500  1.0
  Ir  Ir7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.004  0.458  0.771  1.0
  O  O9  1  0.504  0.042  0.729  1.0
  O  O10  1  0.996  0.542  0.229  1.0
  O  O11  1  0.496  0.958  0.271  1.0
  O  O12  1  0.211  0.748  0.979  1.0
  O  O13  1  0.711  0.752  0.521  1.0
  O  O14  1  0.749  0.211  0.477  1.0
  O  O15  1  0.249  0.289  0.023  1.0
  O  O16  1  0.789  0.252  0.021  1.0
  O  O17  1  0.289  0.248  0.479  1.0
  O  O18  1  0.251  0.789  0.523  1.0
  O  O19  1  0.751  0.711  0.977  1.0
[/CIF]
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