The structure described by Ba2PrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Pr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-21°. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-21°. There are two 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 Ta(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1), one Pr(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2PrTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.090
_cell_length_c   6.157
_cell_angle_alpha   59.969
_cell_angle_beta   59.969
_cell_angle_gamma   60.040
_symmetry_Int_Tables_number   1
_cell_volume   161.447
_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  0.752  0.752  0.744  1.0
  Ba  Ba1  1  0.248  0.248  0.256  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.698  0.235  0.307  1.0
  O  O5  1  0.302  0.765  0.693  1.0
  O  O6  1  0.765  0.302  0.693  1.0
  O  O7  1  0.235  0.698  0.307  1.0
  O  O8  1  0.728  0.728  0.209  1.0
  O  O9  1  0.272  0.272  0.791  1.0
[/CIF]
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The structure described by Ba2PrTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Pr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PrO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-21°. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-21°. There are two 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 Ta(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to four equivalent Ba(1), one Pr(1), and one Ta(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2PrTaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.090
_cell_length_b   6.090
_cell_length_c   6.157
_cell_angle_alpha   59.969
_cell_angle_beta   59.969
_cell_angle_gamma   60.040
_symmetry_Int_Tables_number   1
_cell_volume   161.447
_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  0.752  0.752  0.744  1.0
  Ba  Ba1  1  0.248  0.248  0.256  1.0
  Pr  Pr2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.500  1.0
  O  O4  1  0.698  0.235  0.307  1.0
  O  O5  1  0.302  0.765  0.693  1.0
  O  O6  1  0.765  0.302  0.693  1.0
  O  O7  1  0.235  0.698  0.307  1.0
  O  O8  1  0.728  0.728  0.209  1.0
  O  O9  1  0.272  0.272  0.791  1.0
[/CIF]
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