The material described by BaPrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six 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 29-33°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Pr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent Pr(1) atoms to form distorted corner-sharing OBa2Pr2 tetrahedra. is represented by the CIF file [CIF]
data_BaPrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.497
_cell_length_c   9.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.291
_cell_formula_units_Z   4
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  0.984  0.037  0.250  1.0
  Ba  Ba1  1  0.484  0.463  0.750  1.0
  Ba  Ba2  1  0.516  0.537  0.250  1.0
  Ba  Ba3  1  0.016  0.963  0.750  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.000  1.0
  Pr  Pr6  1  0.000  0.500  0.500  1.0
  Pr  Pr7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.717  0.282  0.444  1.0
  O  O9  1  0.217  0.218  0.556  1.0
  O  O10  1  0.783  0.782  0.056  1.0
  O  O11  1  0.283  0.718  0.944  1.0
  O  O12  1  0.283  0.718  0.556  1.0
  O  O13  1  0.783  0.782  0.444  1.0
  O  O14  1  0.217  0.218  0.944  1.0
  O  O15  1  0.717  0.282  0.056  1.0
  O  O16  1  0.099  0.463  0.250  1.0
  O  O17  1  0.599  0.037  0.750  1.0
  O  O18  1  0.401  0.963  0.250  1.0
  O  O19  1  0.901  0.537  0.750  1.0
[/CIF]
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The material described by BaPrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six 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 29-33°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Pr(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1) and two equivalent Pr(1) atoms to form distorted corner-sharing OBa2Pr2 tetrahedra. is represented by the CIF file [CIF]
data_BaPrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.410
_cell_length_b   6.497
_cell_length_c   9.107
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   379.291
_cell_formula_units_Z   4
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  0.984  0.037  0.250  1.0
  Ba  Ba1  1  0.484  0.463  0.750  1.0
  Ba  Ba2  1  0.516  0.537  0.250  1.0
  Ba  Ba3  1  0.016  0.963  0.750  1.0
  Pr  Pr4  1  0.500  0.000  0.000  1.0
  Pr  Pr5  1  0.000  0.500  0.000  1.0
  Pr  Pr6  1  0.000  0.500  0.500  1.0
  Pr  Pr7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.717  0.282  0.444  1.0
  O  O9  1  0.217  0.218  0.556  1.0
  O  O10  1  0.783  0.782  0.056  1.0
  O  O11  1  0.283  0.718  0.944  1.0
  O  O12  1  0.283  0.718  0.556  1.0
  O  O13  1  0.783  0.782  0.444  1.0
  O  O14  1  0.217  0.218  0.944  1.0
  O  O15  1  0.717  0.282  0.056  1.0
  O  O16  1  0.099  0.463  0.250  1.0
  O  O17  1  0.599  0.037  0.750  1.0
  O  O18  1  0.401  0.963  0.250  1.0
  O  O19  1  0.901  0.537  0.750  1.0
[/CIF]
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