The material described by KPr(NiO3)4 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Pr(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Pr(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Pr(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one K(1), one Pr(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Pr(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Pr(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_KPr(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.468
_cell_length_b   5.468
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.231
_symmetry_Int_Tables_number   1
_cell_volume   231.738
_cell_formula_units_Z   1
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
  K  K0  1  1.000  1.000  0.000  1.0
  Pr  Pr1  1  0.505  0.505  0.500  1.0
  Ni  Ni2  1  0.499  0.000  0.754  1.0
  Ni  Ni3  1  0.499  0.000  0.246  1.0
  Ni  Ni4  1  0.000  0.499  0.246  1.0
  Ni  Ni5  1  0.000  0.499  0.754  1.0
  O  O6  1  0.731  0.270  0.734  1.0
  O  O7  1  0.270  0.731  0.734  1.0
  O  O8  1  0.270  0.731  0.266  1.0
  O  O9  1  0.731  0.270  0.266  1.0
  O  O10  1  0.740  0.740  0.741  1.0
  O  O11  1  0.262  0.262  0.726  1.0
  O  O12  1  0.262  0.262  0.274  1.0
  O  O13  1  0.740  0.740  0.259  1.0
  O  O14  1  0.496  0.006  0.000  1.0
  O  O15  1  0.506  0.982  0.500  1.0
  O  O16  1  0.006  0.496  0.000  1.0
  O  O17  1  0.982  0.506  0.500  1.0
[/CIF]
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The material described by KPr(NiO3)4 crystallizes in the orthorhombic Amm2 space group. K(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with eight equivalent Pr(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Pr(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(5) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(1)O12 cuboctahedra, corners with eight equivalent K(1)O12 cuboctahedra, and faces with eight equivalent Ni(1)O6 octahedra. Ni(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, and faces with two equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 2-14°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(1), one Pr(1), and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a distorted square co-planar geometry to one K(1), one Pr(1), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 4-coordinate geometry to one K(1), one Pr(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a distorted square co-planar geometry to two equivalent K(1) and two equivalent Ni(1) atoms. In the fifth O site, O(5) is bonded in a distorted linear geometry to two equivalent Pr(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_KPr(NiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.468
_cell_length_b   5.468
_cell_length_c   7.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.231
_symmetry_Int_Tables_number   1
_cell_volume   231.738
_cell_formula_units_Z   1
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
  K  K0  1  1.000  1.000  0.000  1.0
  Pr  Pr1  1  0.505  0.505  0.500  1.0
  Ni  Ni2  1  0.499  0.000  0.754  1.0
  Ni  Ni3  1  0.499  0.000  0.246  1.0
  Ni  Ni4  1  0.000  0.499  0.246  1.0
  Ni  Ni5  1  0.000  0.499  0.754  1.0
  O  O6  1  0.731  0.270  0.734  1.0
  O  O7  1  0.270  0.731  0.734  1.0
  O  O8  1  0.270  0.731  0.266  1.0
  O  O9  1  0.731  0.270  0.266  1.0
  O  O10  1  0.740  0.740  0.741  1.0
  O  O11  1  0.262  0.262  0.726  1.0
  O  O12  1  0.262  0.262  0.274  1.0
  O  O13  1  0.740  0.740  0.259  1.0
  O  O14  1  0.496  0.006  0.000  1.0
  O  O15  1  0.506  0.982  0.500  1.0
  O  O16  1  0.006  0.496  0.000  1.0
  O  O17  1  0.982  0.506  0.500  1.0
[/CIF]
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