The material structure described by PrInO3 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(1) and six equivalent O(2) atoms. In(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1) and two equivalent In(1) atoms to form distorted corner-sharing OPr2In2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_PrInO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   5.964
_cell_length_c   8.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.681
_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  0.019  0.939  0.250  1.0
  Pr  Pr1  1  0.481  0.439  0.250  1.0
  Pr  Pr2  1  0.981  0.061  0.750  1.0
  Pr  Pr3  1  0.519  0.561  0.750  1.0
  In  In4  1  0.000  0.500  0.000  1.0
  In  In5  1  0.500  0.000  0.500  1.0
  In  In6  1  0.000  0.500  0.500  1.0
  In  In7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.620  0.049  0.250  1.0
  O  O9  1  0.880  0.549  0.250  1.0
  O  O10  1  0.380  0.951  0.750  1.0
  O  O11  1  0.120  0.451  0.750  1.0
  O  O12  1  0.306  0.697  0.062  1.0
  O  O13  1  0.194  0.197  0.438  1.0
  O  O14  1  0.694  0.303  0.562  1.0
  O  O15  1  0.806  0.803  0.938  1.0
  O  O16  1  0.694  0.303  0.938  1.0
  O  O17  1  0.806  0.803  0.562  1.0
  O  O18  1  0.306  0.697  0.438  1.0
  O  O19  1  0.194  0.197  0.062  1.0
[/CIF]
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The material structure described by PrInO3 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(1) and six equivalent O(2) atoms. In(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing InO6 octahedra. The corner-sharing octahedral tilt angles range from 37-40°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Pr(1) and two equivalent In(1) atoms to form distorted corner-sharing OPr2In2 trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent Pr(1) and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_PrInO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   5.964
_cell_length_c   8.207
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   277.681
_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  0.019  0.939  0.250  1.0
  Pr  Pr1  1  0.481  0.439  0.250  1.0
  Pr  Pr2  1  0.981  0.061  0.750  1.0
  Pr  Pr3  1  0.519  0.561  0.750  1.0
  In  In4  1  0.000  0.500  0.000  1.0
  In  In5  1  0.500  0.000  0.500  1.0
  In  In6  1  0.000  0.500  0.500  1.0
  In  In7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.620  0.049  0.250  1.0
  O  O9  1  0.880  0.549  0.250  1.0
  O  O10  1  0.380  0.951  0.750  1.0
  O  O11  1  0.120  0.451  0.750  1.0
  O  O12  1  0.306  0.697  0.062  1.0
  O  O13  1  0.194  0.197  0.438  1.0
  O  O14  1  0.694  0.303  0.562  1.0
  O  O15  1  0.806  0.803  0.938  1.0
  O  O16  1  0.694  0.303  0.938  1.0
  O  O17  1  0.806  0.803  0.562  1.0
  O  O18  1  0.306  0.697  0.438  1.0
  O  O19  1  0.194  0.197  0.062  1.0
[/CIF]
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