The material described by KBaCeBiO6 is (Cubic) 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 to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. 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 corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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 Ce(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one K(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OK2Ba2CeBi octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded in a distorted linear geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaCeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   6.116
_cell_length_c   8.648
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.960
_symmetry_Int_Tables_number   1
_cell_volume   323.498
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  1.000  1.000  0.500  1.0
  Bi  Bi2  1  0.500  1.000  0.250  1.0
  Bi  Bi3  1  0.000  0.500  0.750  1.0
  Ce  Ce4  1  0.500  1.000  0.750  1.0
  Ce  Ce5  1  0.000  0.500  0.250  1.0
  K  K6  1  0.500  0.500  0.500  1.0
  K  K7  1  0.500  0.500  1.000  1.0
  O  O8  1  0.500  0.000  0.006  1.0
  O  O9  1  1.000  0.500  0.994  1.0
  O  O10  1  0.770  0.241  0.750  1.0
  O  O11  1  0.230  0.759  0.750  1.0
  O  O12  1  0.759  0.230  0.250  1.0
  O  O13  1  0.241  0.770  0.250  1.0
  O  O14  1  0.759  0.748  0.750  1.0
  O  O15  1  0.748  0.759  0.250  1.0
  O  O16  1  0.241  0.252  0.750  1.0
  O  O17  1  0.252  0.241  0.250  1.0
  O  O18  1  0.500  1.000  0.494  1.0
  O  O19  1  0.000  0.500  0.506  1.0
[/CIF]
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The material described by KBaCeBiO6 is (Cubic) 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 to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. In the second K site, K(2) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form KO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(2)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(2)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. 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 corners with four equivalent K(1)O12 cuboctahedra, corners with four equivalent K(2)O12 cuboctahedra, corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ce(1)O6 octahedra, and faces with four equivalent Bi(1)O6 octahedra. Ce(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CeO6 octahedra that share corners with six equivalent Bi(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. 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 Ce(1)O6 octahedra, faces with two equivalent K(1)O12 cuboctahedra, faces with two equivalent K(2)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one K(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom to form a mixture of distorted corner and edge-sharing OK2Ba2CeBi octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded in a distorted linear geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one K(1), one K(2), one Ba(1), one Ba(2), one Ce(1), and one Bi(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBaCeBiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.116
_cell_length_b   6.116
_cell_length_c   8.648
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.960
_symmetry_Int_Tables_number   1
_cell_volume   323.498
_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
  Ba  Ba0  1  0.000  0.000  0.000  1.0
  Ba  Ba1  1  1.000  1.000  0.500  1.0
  Bi  Bi2  1  0.500  1.000  0.250  1.0
  Bi  Bi3  1  0.000  0.500  0.750  1.0
  Ce  Ce4  1  0.500  1.000  0.750  1.0
  Ce  Ce5  1  0.000  0.500  0.250  1.0
  K  K6  1  0.500  0.500  0.500  1.0
  K  K7  1  0.500  0.500  1.000  1.0
  O  O8  1  0.500  0.000  0.006  1.0
  O  O9  1  1.000  0.500  0.994  1.0
  O  O10  1  0.770  0.241  0.750  1.0
  O  O11  1  0.230  0.759  0.750  1.0
  O  O12  1  0.759  0.230  0.250  1.0
  O  O13  1  0.241  0.770  0.250  1.0
  O  O14  1  0.759  0.748  0.750  1.0
  O  O15  1  0.748  0.759  0.250  1.0
  O  O16  1  0.241  0.252  0.750  1.0
  O  O17  1  0.252  0.241  0.250  1.0
  O  O18  1  0.500  1.000  0.494  1.0
  O  O19  1  0.000  0.500  0.506  1.0
[/CIF]
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