The compound described by PrGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_PrGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.610
_cell_length_c   7.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.177
_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
  Pr  Pr0  1  0.012  0.954  0.750  1.0
  Pr  Pr1  1  0.512  0.546  0.250  1.0
  Pr  Pr2  1  0.488  0.454  0.750  1.0
  Pr  Pr3  1  0.988  0.046  0.250  1.0
  Ga  Ga4  1  0.500  0.000  0.500  1.0
  Ga  Ga5  1  0.000  0.500  0.500  1.0
  Ga  Ga6  1  0.000  0.500  0.000  1.0
  Ga  Ga7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.712  0.289  0.456  1.0
  O  O9  1  0.212  0.211  0.544  1.0
  O  O10  1  0.788  0.789  0.044  1.0
  O  O11  1  0.288  0.711  0.956  1.0
  O  O12  1  0.288  0.711  0.544  1.0
  O  O13  1  0.788  0.789  0.456  1.0
  O  O14  1  0.212  0.211  0.956  1.0
  O  O15  1  0.712  0.289  0.044  1.0
  O  O16  1  0.082  0.480  0.250  1.0
  O  O17  1  0.582  0.020  0.750  1.0
  O  O18  1  0.418  0.980  0.250  1.0
  O  O19  1  0.918  0.520  0.750  1.0
[/CIF]
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The compound described by PrGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ga(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent Ga(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Ga(1) atoms. is represented by the CIF file [CIF]
data_PrGaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.509
_cell_length_b   5.610
_cell_length_c   7.837
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   242.177
_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
  Pr  Pr0  1  0.012  0.954  0.750  1.0
  Pr  Pr1  1  0.512  0.546  0.250  1.0
  Pr  Pr2  1  0.488  0.454  0.750  1.0
  Pr  Pr3  1  0.988  0.046  0.250  1.0
  Ga  Ga4  1  0.500  0.000  0.500  1.0
  Ga  Ga5  1  0.000  0.500  0.500  1.0
  Ga  Ga6  1  0.000  0.500  0.000  1.0
  Ga  Ga7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.712  0.289  0.456  1.0
  O  O9  1  0.212  0.211  0.544  1.0
  O  O10  1  0.788  0.789  0.044  1.0
  O  O11  1  0.288  0.711  0.956  1.0
  O  O12  1  0.288  0.711  0.544  1.0
  O  O13  1  0.788  0.789  0.456  1.0
  O  O14  1  0.212  0.211  0.956  1.0
  O  O15  1  0.712  0.289  0.044  1.0
  O  O16  1  0.082  0.480  0.250  1.0
  O  O17  1  0.582  0.020  0.750  1.0
  O  O18  1  0.418  0.980  0.250  1.0
  O  O19  1  0.918  0.520  0.750  1.0
[/CIF]
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