The material structure described by Ba2PrRuO6 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 Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 Ru(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 Ru(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 Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2PrRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.019
_cell_length_b   6.024
_cell_length_c   6.039
_cell_angle_alpha   60.297
_cell_angle_beta   60.118
_cell_angle_gamma   60.030
_symmetry_Int_Tables_number   1
_cell_volume   155.358
_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  0.249  0.749  0.753  1.0
  Ba  Ba1  1  0.751  0.250  0.248  1.0
  O  O2  1  0.708  0.249  0.795  1.0
  O  O3  1  0.751  0.751  0.205  1.0
  O  O4  1  0.292  0.751  0.205  1.0
  O  O5  1  0.249  0.249  0.795  1.0
  O  O6  1  0.728  0.813  0.731  1.0
  O  O7  1  0.272  0.186  0.269  1.0
  Pr  Pr8  1  0.000  0.500  0.500  1.0
  Ru  Ru9  1  0.500  0.000  1.000  1.0
[/CIF]
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The material structure described by Ba2PrRuO6 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 Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Ru(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form RuO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. 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 Ru(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 Ru(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 Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2PrRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.019
_cell_length_b   6.024
_cell_length_c   6.039
_cell_angle_alpha   60.297
_cell_angle_beta   60.118
_cell_angle_gamma   60.030
_symmetry_Int_Tables_number   1
_cell_volume   155.358
_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  0.249  0.749  0.753  1.0
  Ba  Ba1  1  0.751  0.250  0.248  1.0
  O  O2  1  0.708  0.249  0.795  1.0
  O  O3  1  0.751  0.751  0.205  1.0
  O  O4  1  0.292  0.751  0.205  1.0
  O  O5  1  0.249  0.249  0.795  1.0
  O  O6  1  0.728  0.813  0.731  1.0
  O  O7  1  0.272  0.186  0.269  1.0
  Pr  Pr8  1  0.000  0.500  0.500  1.0
  Ru  Ru9  1  0.500  0.000  1.000  1.0
[/CIF]
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