The crystal structure described by BaPrO3 crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Pr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and two equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Pr2 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ba(1) and two equivalent Pr(1) atoms. is represented by the CIF file [CIF]
data_BaPrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.454
_cell_length_b   6.454
_cell_length_c   6.454
_cell_angle_alpha   120.253
_cell_angle_beta   119.905
_cell_angle_gamma   89.863
_symmetry_Int_Tables_number   1
_cell_volume   189.853
_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  0.231  0.250  0.981  1.0
  Ba  Ba1  1  0.769  0.750  0.019  1.0
  Pr  Pr2  1  0.500  0.000  0.500  1.0
  Pr  Pr3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.811  0.811  0.500  1.0
  O  O5  1  0.189  0.689  0.000  1.0
  O  O6  1  0.189  0.189  0.500  1.0
  O  O7  1  0.811  0.311  0.000  1.0
  O  O8  1  0.351  0.750  0.601  1.0
  O  O9  1  0.649  0.250  0.399  1.0
[/CIF]
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The crystal structure described by BaPrO3 crystallizes in the orthorhombic Imma space group. Ba(1) is bonded in a 7-coordinate geometry to three equivalent O(2) and four equivalent O(1) atoms. Pr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedral tilt angles range from 27-32°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1) and two equivalent Pr(1) atoms to form a mixture of distorted corner and edge-sharing OBa2Pr2 trigonal pyramids. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Ba(1) and two equivalent Pr(1) atoms. is represented by the CIF file [CIF]
data_BaPrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.454
_cell_length_b   6.454
_cell_length_c   6.454
_cell_angle_alpha   120.253
_cell_angle_beta   119.905
_cell_angle_gamma   89.863
_symmetry_Int_Tables_number   1
_cell_volume   189.853
_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  0.231  0.250  0.981  1.0
  Ba  Ba1  1  0.769  0.750  0.019  1.0
  Pr  Pr2  1  0.500  0.000  0.500  1.0
  Pr  Pr3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.811  0.811  0.500  1.0
  O  O5  1  0.189  0.689  0.000  1.0
  O  O6  1  0.189  0.189  0.500  1.0
  O  O7  1  0.811  0.311  0.000  1.0
  O  O8  1  0.351  0.750  0.601  1.0
  O  O9  1  0.649  0.250  0.399  1.0
[/CIF]
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