The material described by Ba2PrHfO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Hf(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Hf(1) atom. is represented by the CIF file [CIF]
data_Ba2PrHfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.818
_cell_length_b   8.818
_cell_length_c   8.818
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   685.768
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Ba  Ba4  1  0.500  0.000  0.000  1.0
  Ba  Ba5  1  0.500  0.500  0.000  1.0
  Ba  Ba6  1  0.500  0.000  0.500  1.0
  Ba  Ba7  1  0.000  0.500  0.500  1.0
  Pr  Pr8  1  0.250  0.250  0.250  1.0
  Pr  Pr9  1  0.250  0.750  0.750  1.0
  Pr  Pr10  1  0.750  0.250  0.750  1.0
  Pr  Pr11  1  0.750  0.750  0.250  1.0
  Hf  Hf12  1  0.750  0.750  0.750  1.0
  Hf  Hf13  1  0.750  0.250  0.250  1.0
  Hf  Hf14  1  0.250  0.750  0.250  1.0
  Hf  Hf15  1  0.250  0.250  0.750  1.0
  O  O16  1  0.226  0.277  0.515  1.0
  O  O17  1  0.226  0.723  0.485  1.0
  O  O18  1  0.774  0.277  0.485  1.0
  O  O19  1  0.774  0.723  0.515  1.0
  O  O20  1  0.277  0.515  0.226  1.0
  O  O21  1  0.723  0.485  0.226  1.0
  O  O22  1  0.277  0.485  0.774  1.0
  O  O23  1  0.723  0.515  0.774  1.0
  O  O24  1  0.515  0.226  0.277  1.0
  O  O25  1  0.485  0.226  0.723  1.0
  O  O26  1  0.485  0.774  0.277  1.0
  O  O27  1  0.515  0.774  0.723  1.0
  O  O28  1  0.274  0.223  0.985  1.0
  O  O29  1  0.274  0.777  0.015  1.0
  O  O30  1  0.726  0.223  0.015  1.0
  O  O31  1  0.726  0.777  0.985  1.0
  O  O32  1  0.223  0.985  0.274  1.0
  O  O33  1  0.777  0.015  0.274  1.0
  O  O34  1  0.223  0.015  0.726  1.0
  O  O35  1  0.777  0.985  0.726  1.0
  O  O36  1  0.985  0.274  0.223  1.0
  O  O37  1  0.015  0.274  0.777  1.0
  O  O38  1  0.015  0.726  0.223  1.0
  O  O39  1  0.985  0.726  0.777  1.0
[/CIF]
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The material described by Ba2PrHfO6 crystallizes in the cubic Pn-3 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Hf(1)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Pr(1) is bonded to six equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Hf(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. Hf(1) is bonded to six equivalent O(1) atoms to form HfO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°. O(1) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Hf(1) atom. is represented by the CIF file [CIF]
data_Ba2PrHfO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.818
_cell_length_b   8.818
_cell_length_c   8.818
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   685.768
_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  0.500  0.500  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.000  0.000  0.500  1.0
  Ba  Ba3  1  0.000  0.500  0.000  1.0
  Ba  Ba4  1  0.500  0.000  0.000  1.0
  Ba  Ba5  1  0.500  0.500  0.000  1.0
  Ba  Ba6  1  0.500  0.000  0.500  1.0
  Ba  Ba7  1  0.000  0.500  0.500  1.0
  Pr  Pr8  1  0.250  0.250  0.250  1.0
  Pr  Pr9  1  0.250  0.750  0.750  1.0
  Pr  Pr10  1  0.750  0.250  0.750  1.0
  Pr  Pr11  1  0.750  0.750  0.250  1.0
  Hf  Hf12  1  0.750  0.750  0.750  1.0
  Hf  Hf13  1  0.750  0.250  0.250  1.0
  Hf  Hf14  1  0.250  0.750  0.250  1.0
  Hf  Hf15  1  0.250  0.250  0.750  1.0
  O  O16  1  0.226  0.277  0.515  1.0
  O  O17  1  0.226  0.723  0.485  1.0
  O  O18  1  0.774  0.277  0.485  1.0
  O  O19  1  0.774  0.723  0.515  1.0
  O  O20  1  0.277  0.515  0.226  1.0
  O  O21  1  0.723  0.485  0.226  1.0
  O  O22  1  0.277  0.485  0.774  1.0
  O  O23  1  0.723  0.515  0.774  1.0
  O  O24  1  0.515  0.226  0.277  1.0
  O  O25  1  0.485  0.226  0.723  1.0
  O  O26  1  0.485  0.774  0.277  1.0
  O  O27  1  0.515  0.774  0.723  1.0
  O  O28  1  0.274  0.223  0.985  1.0
  O  O29  1  0.274  0.777  0.015  1.0
  O  O30  1  0.726  0.223  0.015  1.0
  O  O31  1  0.726  0.777  0.985  1.0
  O  O32  1  0.223  0.985  0.274  1.0
  O  O33  1  0.777  0.015  0.274  1.0
  O  O34  1  0.223  0.015  0.726  1.0
  O  O35  1  0.777  0.985  0.726  1.0
  O  O36  1  0.985  0.274  0.223  1.0
  O  O37  1  0.015  0.274  0.777  1.0
  O  O38  1  0.015  0.726  0.223  1.0
  O  O39  1  0.985  0.726  0.777  1.0
[/CIF]
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