The structure described by Ba2PrNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three 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 Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2PrNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.155
_cell_length_b   6.182
_cell_length_c   10.631
_cell_angle_alpha   54.844
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.697
_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
  Ba  Ba0  1  0.515  0.757  0.749  1.0
  Ba  Ba1  1  0.985  0.757  0.249  1.0
  Ba  Ba2  1  0.015  0.243  0.751  1.0
  Ba  Ba3  1  0.485  0.243  0.251  1.0
  Pr  Pr4  1  0.500  0.500  0.500  1.0
  Pr  Pr5  1  0.000  0.500  0.000  1.0
  Nb  Nb6  1  0.500  0.000  0.000  1.0
  Nb  Nb7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.990  0.706  0.729  1.0
  O  O9  1  0.490  0.294  0.771  1.0
  O  O10  1  0.010  0.294  0.271  1.0
  O  O11  1  0.510  0.706  0.229  1.0
  O  O12  1  0.787  0.213  0.534  1.0
  O  O13  1  0.287  0.787  0.966  1.0
  O  O14  1  0.213  0.787  0.466  1.0
  O  O15  1  0.713  0.213  0.034  1.0
  O  O16  1  0.249  0.174  0.036  1.0
  O  O17  1  0.749  0.826  0.464  1.0
  O  O18  1  0.751  0.826  0.964  1.0
  O  O19  1  0.251  0.174  0.536  1.0
[/CIF]
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The structure described by Ba2PrNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to three equivalent O(1), three equivalent O(2), and three 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 Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 18-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Pr(1), and one Nb(1) atom. is represented by the CIF card [CIF]
data_Ba2PrNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.155
_cell_length_b   6.182
_cell_length_c   10.631
_cell_angle_alpha   54.844
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   330.697
_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
  Ba  Ba0  1  0.515  0.757  0.749  1.0
  Ba  Ba1  1  0.985  0.757  0.249  1.0
  Ba  Ba2  1  0.015  0.243  0.751  1.0
  Ba  Ba3  1  0.485  0.243  0.251  1.0
  Pr  Pr4  1  0.500  0.500  0.500  1.0
  Pr  Pr5  1  0.000  0.500  0.000  1.0
  Nb  Nb6  1  0.500  0.000  0.000  1.0
  Nb  Nb7  1  0.000  0.000  0.500  1.0
  O  O8  1  0.990  0.706  0.729  1.0
  O  O9  1  0.490  0.294  0.771  1.0
  O  O10  1  0.010  0.294  0.271  1.0
  O  O11  1  0.510  0.706  0.229  1.0
  O  O12  1  0.787  0.213  0.534  1.0
  O  O13  1  0.287  0.787  0.966  1.0
  O  O14  1  0.213  0.787  0.466  1.0
  O  O15  1  0.713  0.213  0.034  1.0
  O  O16  1  0.249  0.174  0.036  1.0
  O  O17  1  0.749  0.826  0.464  1.0
  O  O18  1  0.751  0.826  0.964  1.0
  O  O19  1  0.251  0.174  0.536  1.0
[/CIF]
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