The material structure described by KBaPrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaPrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.882
_cell_length_b   8.918
_cell_length_c   8.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   704.013
_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
  K  K0  1  0.000  0.500  0.500  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  K  K3  1  0.000  0.500  0.000  1.0
  Ba  Ba4  1  0.500  0.500  0.000  1.0
  Ba  Ba5  1  0.000  0.000  0.500  1.0
  Ba  Ba6  1  0.000  0.000  0.000  1.0
  Ba  Ba7  1  0.500  0.500  0.500  1.0
  Pr  Pr8  1  0.250  0.250  0.250  1.0
  Pr  Pr9  1  0.750  0.750  0.250  1.0
  Pr  Pr10  1  0.750  0.250  0.750  1.0
  Pr  Pr11  1  0.250  0.750  0.750  1.0
  Bi  Bi12  1  0.750  0.750  0.750  1.0
  Bi  Bi13  1  0.250  0.250  0.750  1.0
  Bi  Bi14  1  0.250  0.750  0.250  1.0
  Bi  Bi15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.987  0.214  0.270  1.0
  O  O17  1  0.013  0.786  0.270  1.0
  O  O18  1  0.013  0.214  0.730  1.0
  O  O19  1  0.987  0.786  0.730  1.0
  O  O20  1  0.262  0.987  0.224  1.0
  O  O21  1  0.262  0.013  0.776  1.0
  O  O22  1  0.738  0.013  0.224  1.0
  O  O23  1  0.738  0.987  0.776  1.0
  O  O24  1  0.227  0.272  0.987  1.0
  O  O25  1  0.773  0.272  0.013  1.0
  O  O26  1  0.227  0.728  0.013  1.0
  O  O27  1  0.773  0.728  0.987  1.0
  O  O28  1  0.513  0.286  0.230  1.0
  O  O29  1  0.487  0.714  0.230  1.0
  O  O30  1  0.487  0.286  0.770  1.0
  O  O31  1  0.513  0.714  0.770  1.0
  O  O32  1  0.238  0.513  0.276  1.0
  O  O33  1  0.238  0.487  0.724  1.0
  O  O34  1  0.762  0.487  0.276  1.0
  O  O35  1  0.762  0.513  0.724  1.0
  O  O36  1  0.273  0.228  0.513  1.0
  O  O37  1  0.727  0.228  0.487  1.0
  O  O38  1  0.273  0.772  0.487  1.0
  O  O39  1  0.727  0.772  0.513  1.0
[/CIF]
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The material structure described by KBaPrBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the orthorhombic Pnnn space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share faces with four equivalent Pr(1)O6 octahedra and faces with four equivalent Bi(1)O6 octahedra. Pr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form PrO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. Bi(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form BiO6 octahedra that share corners with six equivalent Pr(1)O6 octahedra and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 13-19°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one K(1), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one K(2), one Ba(1), one Ba(2), one Pr(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaPrBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.882
_cell_length_b   8.918
_cell_length_c   8.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   704.013
_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
  K  K0  1  0.000  0.500  0.500  1.0
  K  K1  1  0.500  0.000  0.500  1.0
  K  K2  1  0.500  0.000  0.000  1.0
  K  K3  1  0.000  0.500  0.000  1.0
  Ba  Ba4  1  0.500  0.500  0.000  1.0
  Ba  Ba5  1  0.000  0.000  0.500  1.0
  Ba  Ba6  1  0.000  0.000  0.000  1.0
  Ba  Ba7  1  0.500  0.500  0.500  1.0
  Pr  Pr8  1  0.250  0.250  0.250  1.0
  Pr  Pr9  1  0.750  0.750  0.250  1.0
  Pr  Pr10  1  0.750  0.250  0.750  1.0
  Pr  Pr11  1  0.250  0.750  0.750  1.0
  Bi  Bi12  1  0.750  0.750  0.750  1.0
  Bi  Bi13  1  0.250  0.250  0.750  1.0
  Bi  Bi14  1  0.250  0.750  0.250  1.0
  Bi  Bi15  1  0.750  0.250  0.250  1.0
  O  O16  1  0.987  0.214  0.270  1.0
  O  O17  1  0.013  0.786  0.270  1.0
  O  O18  1  0.013  0.214  0.730  1.0
  O  O19  1  0.987  0.786  0.730  1.0
  O  O20  1  0.262  0.987  0.224  1.0
  O  O21  1  0.262  0.013  0.776  1.0
  O  O22  1  0.738  0.013  0.224  1.0
  O  O23  1  0.738  0.987  0.776  1.0
  O  O24  1  0.227  0.272  0.987  1.0
  O  O25  1  0.773  0.272  0.013  1.0
  O  O26  1  0.227  0.728  0.013  1.0
  O  O27  1  0.773  0.728  0.987  1.0
  O  O28  1  0.513  0.286  0.230  1.0
  O  O29  1  0.487  0.714  0.230  1.0
  O  O30  1  0.487  0.286  0.770  1.0
  O  O31  1  0.513  0.714  0.770  1.0
  O  O32  1  0.238  0.513  0.276  1.0
  O  O33  1  0.238  0.487  0.724  1.0
  O  O34  1  0.762  0.487  0.276  1.0
  O  O35  1  0.762  0.513  0.724  1.0
  O  O36  1  0.273  0.228  0.513  1.0
  O  O37  1  0.727  0.228  0.487  1.0
  O  O38  1  0.273  0.772  0.487  1.0
  O  O39  1  0.727  0.772  0.513  1.0
[/CIF]
.