The structure described by CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Pr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Pr(1), and one Co(1) atom to form distorted OCaPr4Co octahedra that share  a cornercorner with one O(2)Ca4PrCo octahedra, corners with four equivalent O(1)CaPr4Co octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Pr(1), and one Co(1) atom to form distorted OCa4PrCo octahedra that share  a cornercorner with one O(1)CaPr4Co octahedra, corners with four equivalent O(2)Ca4PrCo octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Pr(1), and two equivalent Co(1) atoms to form distorted OCa2Pr2Co2 octahedra that share corners with two equivalent O(3)Ca2Pr2Co2 octahedra, corners with six equivalent O(2)Ca4PrCo octahedra, corners with six equivalent O(1)CaPr4Co octahedra, edges with two equivalent O(3)Ca2Pr2Co2 octahedra, faces with two equivalent O(2)Ca4PrCo octahedra, faces with two equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   6.679
_cell_length_c   6.679
_cell_angle_alpha   146.968
_cell_angle_beta   146.968
_cell_angle_gamma   47.411
_symmetry_Int_Tables_number   1
_cell_volume   88.174
_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
  Ca  Ca0  1  0.641  0.641  0.000  1.0
  Pr  Pr1  1  0.358  0.358  0.000  1.0
  Co  Co2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.831  0.831  0.000  1.0
  O  O4  1  0.170  0.170  0.000  1.0
  O  O5  1  0.498  0.998  0.500  1.0
  O  O6  1  0.998  0.498  0.500  1.0
[/CIF]
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The structure described by CaPrCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. Ca(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(3) atoms. Pr(1) is bonded in a 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. Co(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ca(1), four equivalent Pr(1), and one Co(1) atom to form distorted OCaPr4Co octahedra that share  a cornercorner with one O(2)Ca4PrCo octahedra, corners with four equivalent O(1)CaPr4Co octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to four equivalent Ca(1), one Pr(1), and one Co(1) atom to form distorted OCa4PrCo octahedra that share  a cornercorner with one O(1)CaPr4Co octahedra, corners with four equivalent O(2)Ca4PrCo octahedra, corners with twelve equivalent O(3)Ca2Pr2Co2 octahedra, edges with four equivalent O(2)Ca4PrCo octahedra, edges with four equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the third O site, O(3) is bonded to two equivalent Ca(1), two equivalent Pr(1), and two equivalent Co(1) atoms to form distorted OCa2Pr2Co2 octahedra that share corners with two equivalent O(3)Ca2Pr2Co2 octahedra, corners with six equivalent O(2)Ca4PrCo octahedra, corners with six equivalent O(1)CaPr4Co octahedra, edges with two equivalent O(3)Ca2Pr2Co2 octahedra, faces with two equivalent O(2)Ca4PrCo octahedra, faces with two equivalent O(1)CaPr4Co octahedra, and faces with four equivalent O(3)Ca2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 5-53°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CaPrCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.679
_cell_length_b   6.679
_cell_length_c   6.679
_cell_angle_alpha   146.968
_cell_angle_beta   146.968
_cell_angle_gamma   47.411
_symmetry_Int_Tables_number   1
_cell_volume   88.174
_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
  Ca  Ca0  1  0.641  0.641  0.000  1.0
  Pr  Pr1  1  0.358  0.358  0.000  1.0
  Co  Co2  1  0.005  0.005  0.000  1.0
  O  O3  1  0.831  0.831  0.000  1.0
  O  O4  1  0.170  0.170  0.000  1.0
  O  O5  1  0.498  0.998  0.500  1.0
  O  O6  1  0.998  0.498  0.500  1.0
[/CIF]
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