The compound described by Pr3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Pr(1)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Pr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. In the second Pr site, Pr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Pr(1)O7 pentagonal bipyramids, and edges with four equivalent Pr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent Pr(1) and two equivalent Pr(2) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(2), two equivalent Pr(1), and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3RuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.660
_cell_length_b   6.660
_cell_length_c   7.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.468
_symmetry_Int_Tables_number   1
_cell_volume   310.678
_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
  Pr  Pr0  1  0.466  0.905  0.750  1.0
  Pr  Pr1  1  0.534  0.095  0.250  1.0
  Pr  Pr2  1  0.905  0.466  0.750  1.0
  Pr  Pr3  1  0.095  0.534  0.250  1.0
  Pr  Pr4  1  0.000  0.000  0.500  1.0
  Pr  Pr5  1  0.000  0.000  0.000  1.0
  Ru  Ru6  1  0.500  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.581  0.581  0.750  1.0
  O  O9  1  0.419  0.419  0.250  1.0
  O  O10  1  0.839  0.101  0.750  1.0
  O  O11  1  0.161  0.899  0.250  1.0
  O  O12  1  0.101  0.839  0.750  1.0
  O  O13  1  0.899  0.161  0.250  1.0
  O  O14  1  0.441  0.193  0.958  1.0
  O  O15  1  0.559  0.807  0.458  1.0
  O  O16  1  0.193  0.441  0.958  1.0
  O  O17  1  0.807  0.559  0.458  1.0
  O  O18  1  0.441  0.193  0.542  1.0
  O  O19  1  0.559  0.807  0.042  1.0
  O  O20  1  0.807  0.559  0.042  1.0
  O  O21  1  0.193  0.441  0.542  1.0
[/CIF]
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The compound described by Pr3RuO7 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded to one O(1), two equivalent O(2), and four equivalent O(3) atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent Ru(1)O6 octahedra, corners with three equivalent Pr(1)O7 pentagonal bipyramids, edges with two equivalent Ru(1)O6 octahedra, and edges with two equivalent Pr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. In the second Pr site, Pr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Ru(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form RuO6 octahedra that share corners with two equivalent Ru(1)O6 octahedra, corners with four equivalent Pr(1)O7 pentagonal bipyramids, and edges with four equivalent Pr(1)O7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Ru(1) atoms. In the second O site, O(2) is bonded to two equivalent Pr(1) and two equivalent Pr(2) atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Pr(2), two equivalent Pr(1), and one Ru(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3RuO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.660
_cell_length_b   6.660
_cell_length_c   7.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.468
_symmetry_Int_Tables_number   1
_cell_volume   310.678
_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
  Pr  Pr0  1  0.466  0.905  0.750  1.0
  Pr  Pr1  1  0.534  0.095  0.250  1.0
  Pr  Pr2  1  0.905  0.466  0.750  1.0
  Pr  Pr3  1  0.095  0.534  0.250  1.0
  Pr  Pr4  1  0.000  0.000  0.500  1.0
  Pr  Pr5  1  0.000  0.000  0.000  1.0
  Ru  Ru6  1  0.500  0.500  0.500  1.0
  Ru  Ru7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.581  0.581  0.750  1.0
  O  O9  1  0.419  0.419  0.250  1.0
  O  O10  1  0.839  0.101  0.750  1.0
  O  O11  1  0.161  0.899  0.250  1.0
  O  O12  1  0.101  0.839  0.750  1.0
  O  O13  1  0.899  0.161  0.250  1.0
  O  O14  1  0.441  0.193  0.958  1.0
  O  O15  1  0.559  0.807  0.458  1.0
  O  O16  1  0.193  0.441  0.958  1.0
  O  O17  1  0.807  0.559  0.458  1.0
  O  O18  1  0.441  0.193  0.542  1.0
  O  O19  1  0.559  0.807  0.042  1.0
  O  O20  1  0.807  0.559  0.042  1.0
  O  O21  1  0.193  0.441  0.542  1.0
[/CIF]
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