The compound described by Pr3(ReO5)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Re(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing ReO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), and one Re(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Pr(2) and one Re(1) atom. In the fourth O site, O(4) is bonded to one Pr(1), two equivalent Pr(2), and one Re(1) atom to form a mixture of corner and edge-sharing OPr3Re tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3(ReO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   7.120
_cell_angle_alpha   72.479
_cell_angle_beta   72.479
_cell_angle_gamma   89.623
_symmetry_Int_Tables_number   1
_cell_volume   196.549
_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
  Pr  Pr0  1  0.000  0.000  0.500  1.0
  Pr  Pr1  1  0.743  0.257  0.000  1.0
  Pr  Pr2  1  0.257  0.743  0.000  1.0
  Re  Re3  1  0.635  0.635  0.324  1.0
  Re  Re4  1  0.365  0.365  0.676  1.0
  O  O5  1  0.396  0.874  0.285  1.0
  O  O6  1  0.604  0.126  0.715  1.0
  O  O7  1  0.126  0.604  0.715  1.0
  O  O8  1  0.874  0.396  0.285  1.0
  O  O9  1  0.649  0.649  0.596  1.0
  O  O10  1  0.351  0.351  0.404  1.0
  O  O11  1  0.672  0.672  0.027  1.0
  O  O12  1  0.328  0.328  0.973  1.0
  O  O13  1  0.907  0.907  0.218  1.0
  O  O14  1  0.093  0.093  0.782  1.0
[/CIF]
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The compound described by Pr3(ReO5)2 crystallizes in the monoclinic C2/m space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a body-centered cubic geometry to two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. In the second Pr site, Pr(2) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(1) atoms. Re(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing ReO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Pr(1), two equivalent Pr(2), and one Re(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Re(1) atoms. In the third O site, O(3) is bonded in a trigonal non-coplanar geometry to two equivalent Pr(2) and one Re(1) atom. In the fourth O site, O(4) is bonded to one Pr(1), two equivalent Pr(2), and one Re(1) atom to form a mixture of corner and edge-sharing OPr3Re tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr3(ReO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.521
_cell_length_b   5.521
_cell_length_c   7.120
_cell_angle_alpha   72.479
_cell_angle_beta   72.479
_cell_angle_gamma   89.623
_symmetry_Int_Tables_number   1
_cell_volume   196.549
_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
  Pr  Pr0  1  0.000  0.000  0.500  1.0
  Pr  Pr1  1  0.743  0.257  0.000  1.0
  Pr  Pr2  1  0.257  0.743  0.000  1.0
  Re  Re3  1  0.635  0.635  0.324  1.0
  Re  Re4  1  0.365  0.365  0.676  1.0
  O  O5  1  0.396  0.874  0.285  1.0
  O  O6  1  0.604  0.126  0.715  1.0
  O  O7  1  0.126  0.604  0.715  1.0
  O  O8  1  0.874  0.396  0.285  1.0
  O  O9  1  0.649  0.649  0.596  1.0
  O  O10  1  0.351  0.351  0.404  1.0
  O  O11  1  0.672  0.672  0.027  1.0
  O  O12  1  0.328  0.328  0.973  1.0
  O  O13  1  0.907  0.907  0.218  1.0
  O  O14  1  0.093  0.093  0.782  1.0
[/CIF]
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