The material structure described by Ba2MgPrRuO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2) and three equivalent O(2) atoms. Pr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form PrO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted RuO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2PrMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   6.845
_cell_length_c   6.845
_cell_angle_alpha   51.622
_cell_angle_beta   51.618
_cell_angle_gamma   51.618
_symmetry_Int_Tables_number   1
_cell_volume   181.989
_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  0.781  0.781  0.781  1.0
  Ba  Ba1  1  0.199  0.200  0.200  1.0
  Pr  Pr2  1  0.992  0.992  0.992  1.0
  Mg  Mg3  1  0.372  0.373  0.373  1.0
  Ru  Ru4  1  0.513  0.513  0.513  1.0
  O  O5  1  0.258  0.735  0.735  1.0
  O  O6  1  0.265  0.750  0.266  1.0
  O  O7  1  0.736  0.258  0.735  1.0
  O  O8  1  0.265  0.266  0.750  1.0
  O  O9  1  0.749  0.266  0.266  1.0
  O  O10  1  0.736  0.735  0.258  1.0
[/CIF]
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The material structure described by Ba2MgPrRuO6 crystallizes in the trigonal R3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a distorted q6 geometry to three equivalent O(1) and six equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one Mg(1), three equivalent O(2), and six equivalent O(1) atoms. Mg(1) is bonded in a 3-coordinate geometry to one Ba(2) and three equivalent O(2) atoms. Pr(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form PrO6 octahedra that share corners with six equivalent Ru(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ru(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted RuO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pr(1), and one Ru(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mg(1), one Pr(1), and one Ru(1) atom. is represented by the CIF file [CIF]
data_Ba2PrMgRuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.843
_cell_length_b   6.845
_cell_length_c   6.845
_cell_angle_alpha   51.622
_cell_angle_beta   51.618
_cell_angle_gamma   51.618
_symmetry_Int_Tables_number   1
_cell_volume   181.989
_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  0.781  0.781  0.781  1.0
  Ba  Ba1  1  0.199  0.200  0.200  1.0
  Pr  Pr2  1  0.992  0.992  0.992  1.0
  Mg  Mg3  1  0.372  0.373  0.373  1.0
  Ru  Ru4  1  0.513  0.513  0.513  1.0
  O  O5  1  0.258  0.735  0.735  1.0
  O  O6  1  0.265  0.750  0.266  1.0
  O  O7  1  0.736  0.258  0.735  1.0
  O  O8  1  0.265  0.266  0.750  1.0
  O  O9  1  0.749  0.266  0.266  1.0
  O  O10  1  0.736  0.735  0.258  1.0
[/CIF]
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