The compound described by PrNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Pr(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_PrNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   5.428
_cell_length_c   7.632
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.646
_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  0.030  0.994  0.750  1.0
  Pr  Pr1  1  0.530  0.506  0.750  1.0
  Pr  Pr2  1  0.470  0.494  0.250  1.0
  Pr  Pr3  1  0.970  0.006  0.250  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.723  0.276  0.464  1.0
  O  O9  1  0.223  0.224  0.036  1.0
  O  O10  1  0.777  0.776  0.536  1.0
  O  O11  1  0.277  0.724  0.964  1.0
  O  O12  1  0.277  0.724  0.536  1.0
  O  O13  1  0.777  0.776  0.964  1.0
  O  O14  1  0.223  0.224  0.464  1.0
  O  O15  1  0.723  0.276  0.036  1.0
  O  O16  1  0.505  0.933  0.250  1.0
  O  O17  1  0.005  0.567  0.250  1.0
  O  O18  1  0.995  0.433  0.750  1.0
  O  O19  1  0.495  0.067  0.750  1.0
[/CIF]
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The compound described by PrNiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Pr(1) is bonded in a 12-coordinate geometry to four equivalent O(2) and eight equivalent O(1) atoms. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to four equivalent Pr(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to four equivalent Pr(1) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_PrNiO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.374
_cell_length_b   5.428
_cell_length_c   7.632
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.646
_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  0.030  0.994  0.750  1.0
  Pr  Pr1  1  0.530  0.506  0.750  1.0
  Pr  Pr2  1  0.470  0.494  0.250  1.0
  Pr  Pr3  1  0.970  0.006  0.250  1.0
  Ni  Ni4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.500  0.000  0.000  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.723  0.276  0.464  1.0
  O  O9  1  0.223  0.224  0.036  1.0
  O  O10  1  0.777  0.776  0.536  1.0
  O  O11  1  0.277  0.724  0.964  1.0
  O  O12  1  0.277  0.724  0.536  1.0
  O  O13  1  0.777  0.776  0.964  1.0
  O  O14  1  0.223  0.224  0.464  1.0
  O  O15  1  0.723  0.276  0.036  1.0
  O  O16  1  0.505  0.933  0.250  1.0
  O  O17  1  0.005  0.567  0.250  1.0
  O  O18  1  0.995  0.433  0.750  1.0
  O  O19  1  0.495  0.067  0.750  1.0
[/CIF]
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