The material structure described by Pr(NiO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(12) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), one O(8), one O(9), and two equivalent O(6) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. In the third Ni site, Ni(3) is bonded to one O(11), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pr(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Pr(1), one Ni(1), and one Ni(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Pr(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Ni(1), and one Ni(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Pr(2), one Ni(3), and one Ni(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Pr(1), one Ni(3), and one Ni(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Pr(2), one Ni(1), and one Ni(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Pr(2), one Ni(2), and one Ni(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(2), one Ni(1), and one Ni(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Ni(2), and one Ni(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Pr(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.299
_cell_length_b   5.479
_cell_length_c   7.599
_cell_angle_alpha   90.033
_cell_angle_beta   90.614
_cell_angle_gamma   90.039
_symmetry_Int_Tables_number   1
_cell_volume   220.600
_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
  Pr  Pr0  1  0.024  0.001  0.748  1.0
  Pr  Pr1  1  0.475  0.507  0.252  1.0
  Ni  Ni2  1  0.506  0.001  0.004  1.0
  Ni  Ni3  1  0.506  0.004  0.495  1.0
  Ni  Ni4  1  0.997  0.502  0.503  1.0
  Ni  Ni5  1  0.988  0.501  0.993  1.0
  O  O6  1  0.500  0.070  0.241  1.0
  O  O7  1  0.770  0.211  0.968  1.0
  O  O8  1  0.781  0.241  0.532  1.0
  O  O9  1  0.252  0.271  0.530  1.0
  O  O10  1  0.273  0.252  0.974  1.0
  O  O11  1  0.990  0.462  0.259  1.0
  O  O12  1  0.001  0.563  0.740  1.0
  O  O13  1  0.713  0.735  0.034  1.0
  O  O14  1  0.738  0.723  0.471  1.0
  O  O15  1  0.247  0.771  0.023  1.0
  O  O16  1  0.228  0.753  0.471  1.0
  O  O17  1  0.511  0.952  0.761  1.0
[/CIF]
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The material structure described by Pr(NiO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Pr sites. In the first Pr site, Pr(1) is bonded in a 9-coordinate geometry to one O(10), one O(11), one O(2), one O(3), one O(4), one O(5), one O(7), and two equivalent O(12) atoms. In the second Pr site, Pr(2) is bonded in a 9-coordinate geometry to one O(1), one O(10), one O(11), one O(4), one O(5), one O(8), one O(9), and two equivalent O(6) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(10), one O(12), one O(2), one O(5), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 12-22°. In the second Ni site, Ni(2) is bonded to one O(1), one O(11), one O(12), one O(3), one O(4), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-22°. In the third Ni site, Ni(3) is bonded to one O(11), one O(3), one O(4), one O(6), one O(7), and one O(9) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 13-21°. In the fourth Ni site, Ni(4) is bonded to one O(10), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 12-21°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Pr(2), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Pr(1), one Ni(1), and one Ni(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Pr(1), one Ni(2), and one Ni(3) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Ni(2), and one Ni(3) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Ni(1), and one Ni(4) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent Pr(2), one Ni(3), and one Ni(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Pr(1), one Ni(3), and one Ni(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Pr(2), one Ni(1), and one Ni(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Pr(2), one Ni(2), and one Ni(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Pr(1), one Pr(2), one Ni(1), and one Ni(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Pr(1), one Pr(2), one Ni(2), and one Ni(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to two equivalent Pr(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Pr(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.299
_cell_length_b   5.479
_cell_length_c   7.599
_cell_angle_alpha   90.033
_cell_angle_beta   90.614
_cell_angle_gamma   90.039
_symmetry_Int_Tables_number   1
_cell_volume   220.600
_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
  Pr  Pr0  1  0.024  0.001  0.748  1.0
  Pr  Pr1  1  0.475  0.507  0.252  1.0
  Ni  Ni2  1  0.506  0.001  0.004  1.0
  Ni  Ni3  1  0.506  0.004  0.495  1.0
  Ni  Ni4  1  0.997  0.502  0.503  1.0
  Ni  Ni5  1  0.988  0.501  0.993  1.0
  O  O6  1  0.500  0.070  0.241  1.0
  O  O7  1  0.770  0.211  0.968  1.0
  O  O8  1  0.781  0.241  0.532  1.0
  O  O9  1  0.252  0.271  0.530  1.0
  O  O10  1  0.273  0.252  0.974  1.0
  O  O11  1  0.990  0.462  0.259  1.0
  O  O12  1  0.001  0.563  0.740  1.0
  O  O13  1  0.713  0.735  0.034  1.0
  O  O14  1  0.738  0.723  0.471  1.0
  O  O15  1  0.247  0.771  0.023  1.0
  O  O16  1  0.228  0.753  0.471  1.0
  O  O17  1  0.511  0.952  0.761  1.0
[/CIF]
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