The material described by PrBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Pr(1)O12 cuboctahedra, faces with two equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Co(1)O6 octahedra, and faces with four equivalent Co(2)O6 octahedra. Pr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Co(1)O6 octahedra, and faces with four equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Co site, Co(2) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(1) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with two equivalent O(1)Ba2Pr2Co2 octahedra, corners with four equivalent O(4)Ba4Co2 octahedra, corners with twelve equivalent O(2)Ba2Pr2Co2 octahedra, edges with two equivalent O(1)Ba2Pr2Co2 octahedra, edges with two equivalent O(2)Ba2Pr2Co2 octahedra, faces with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(1)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(2) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with two equivalent O(2)Ba2Pr2Co2 octahedra, corners with four equivalent O(4)Ba4Co2 octahedra, corners with twelve equivalent O(1)Ba2Pr2Co2 octahedra, edges with two equivalent O(1)Ba2Pr2Co2 octahedra, edges with two equivalent O(2)Ba2Pr2Co2 octahedra, faces with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(2)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Pr(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Co(1), and one Co(2) atom to form distorted OBa4Co2 octahedra that share corners with four equivalent O(4)Ba4Co2 octahedra, corners with eight equivalent O(1)Ba2Pr2Co2 octahedra, corners with eight equivalent O(2)Ba2Pr2Co2 octahedra, edges with four equivalent O(4)Ba4Co2 octahedra, faces with four equivalent O(1)Ba2Pr2Co2 octahedra, and faces with four equivalent O(2)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaPr(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.941
_cell_length_b   3.946
_cell_length_c   7.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.241
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.000  0.000  0.498  1.0
  Co  Co2  1  0.500  0.500  0.747  1.0
  Co  Co3  1  0.500  0.500  0.251  1.0
  O  O4  1  0.000  0.500  0.725  1.0
  O  O5  1  0.500  0.000  0.724  1.0
  O  O6  1  0.000  0.500  0.274  1.0
  O  O7  1  0.500  0.000  0.273  1.0
  O  O8  1  0.500  0.500  0.494  1.0
  O  O9  1  0.500  0.500  0.013  1.0
[/CIF]
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The material described by PrBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Pr(1)O12 cuboctahedra, faces with two equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Co(1)O6 octahedra, and faces with four equivalent Co(2)O6 octahedra. Pr(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form PrO12 cuboctahedra that share corners with four equivalent Pr(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Pr(1)O12 cuboctahedra, faces with four equivalent Co(1)O6 octahedra, and faces with four equivalent Co(2)O6 octahedra. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(3), one O(4), and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Co(2)O6 octahedra, corners with four equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second Co site, Co(2) is bonded to one O(3), one O(4), and four equivalent O(2) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Co(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Pr(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(1) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with two equivalent O(1)Ba2Pr2Co2 octahedra, corners with four equivalent O(4)Ba4Co2 octahedra, corners with twelve equivalent O(2)Ba2Pr2Co2 octahedra, edges with two equivalent O(1)Ba2Pr2Co2 octahedra, edges with two equivalent O(2)Ba2Pr2Co2 octahedra, faces with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(1)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Pr(1), and two equivalent Co(2) atoms to form distorted OBa2Pr2Co2 octahedra that share corners with two equivalent O(2)Ba2Pr2Co2 octahedra, corners with four equivalent O(4)Ba4Co2 octahedra, corners with twelve equivalent O(1)Ba2Pr2Co2 octahedra, edges with two equivalent O(1)Ba2Pr2Co2 octahedra, edges with two equivalent O(2)Ba2Pr2Co2 octahedra, faces with two equivalent O(4)Ba4Co2 octahedra, and faces with four equivalent O(2)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-64°. In the third O site, O(3) is bonded in a distorted linear geometry to four equivalent Pr(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Co(1), and one Co(2) atom to form distorted OBa4Co2 octahedra that share corners with four equivalent O(4)Ba4Co2 octahedra, corners with eight equivalent O(1)Ba2Pr2Co2 octahedra, corners with eight equivalent O(2)Ba2Pr2Co2 octahedra, edges with four equivalent O(4)Ba4Co2 octahedra, faces with four equivalent O(1)Ba2Pr2Co2 octahedra, and faces with four equivalent O(2)Ba2Pr2Co2 octahedra. The corner-sharing octahedral tilt angles range from 4-63°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaPr(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.941
_cell_length_b   3.946
_cell_length_c   7.732
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.241
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Pr  Pr1  1  0.000  0.000  0.498  1.0
  Co  Co2  1  0.500  0.500  0.747  1.0
  Co  Co3  1  0.500  0.500  0.251  1.0
  O  O4  1  0.000  0.500  0.725  1.0
  O  O5  1  0.500  0.000  0.724  1.0
  O  O6  1  0.000  0.500  0.274  1.0
  O  O7  1  0.500  0.000  0.273  1.0
  O  O8  1  0.500  0.500  0.494  1.0
  O  O9  1  0.500  0.500  0.013  1.0
[/CIF]
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