The compound described by BaKFeO3 crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 5-coordinate geometry to two equivalent O(3) and three equivalent O(2) atoms. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent Ba(1)O7 pentagonal bipyramids,  a cornercorner with one Fe(1)O4 tetrahedra, edges with three equivalent Ba(1)O7 pentagonal bipyramids, and edges with four equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share  a cornercorner with one Ba(1)O7 pentagonal bipyramid, corners with two equivalent Fe(1)O4 tetrahedra, and edges with four equivalent Ba(1)O7 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent K(1), two equivalent Ba(1), and one Fe(1) atom to form distorted OK3Ba2Fe octahedra that share corners with two equivalent O(2)K3Ba2Fe octahedra, corners with three equivalent O(3)K2Ba3Fe octahedra, edges with three equivalent O(2)K3Ba2Fe octahedra, and edges with five equivalent O(3)K2Ba3Fe octahedra. The corner-sharing octahedral tilt angles range from 16-58°. In the third O site, O(3) is bonded to two equivalent K(1), three equivalent Ba(1), and one Fe(1) atom to form distorted OK2Ba3Fe octahedra that share corners with two equivalent O(3)K2Ba3Fe octahedra, corners with three equivalent O(2)K3Ba2Fe octahedra, edges with three equivalent O(3)K2Ba3Fe octahedra, and edges with five equivalent O(2)K3Ba2Fe octahedra. The corner-sharing octahedral tilt angles range from 21-58°. is represented by the CIF card [CIF]
data_KBaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   6.572
_cell_length_c   12.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.296
_symmetry_Int_Tables_number   1
_cell_volume   451.574
_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  0.454  0.546  0.641  1.0
  K  K1  1  0.546  0.454  0.359  1.0
  K  K2  1  0.046  0.954  0.141  1.0
  K  K3  1  0.954  0.046  0.859  1.0
  Ba  Ba4  1  0.643  0.357  0.918  1.0
  Ba  Ba5  1  0.857  0.143  0.418  1.0
  Ba  Ba6  1  0.143  0.857  0.582  1.0
  Ba  Ba7  1  0.357  0.643  0.082  1.0
  Fe  Fe8  1  0.230  0.770  0.336  1.0
  Fe  Fe9  1  0.730  0.270  0.164  1.0
  Fe  Fe10  1  0.770  0.230  0.664  1.0
  Fe  Fe11  1  0.270  0.730  0.836  1.0
  O  O12  1  0.978  0.522  0.750  1.0
  O  O13  1  0.522  0.978  0.250  1.0
  O  O14  1  0.022  0.478  0.250  1.0
  O  O15  1  0.478  0.022  0.750  1.0
  O  O16  1  0.424  0.576  0.877  1.0
  O  O17  1  0.576  0.424  0.123  1.0
  O  O18  1  0.076  0.924  0.377  1.0
  O  O19  1  0.671  0.329  0.548  1.0
  O  O20  1  0.171  0.829  0.952  1.0
  O  O21  1  0.829  0.171  0.048  1.0
  O  O22  1  0.329  0.671  0.452  1.0
  O  O23  1  0.924  0.076  0.623  1.0
[/CIF]
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The compound described by BaKFeO3 crystallizes in the orthorhombic Cmce space group. K(1) is bonded in a 5-coordinate geometry to two equivalent O(3) and three equivalent O(2) atoms. Ba(1) is bonded to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms to form distorted BaO7 pentagonal bipyramids that share corners with four equivalent Ba(1)O7 pentagonal bipyramids,  a cornercorner with one Fe(1)O4 tetrahedra, edges with three equivalent Ba(1)O7 pentagonal bipyramids, and edges with four equivalent Fe(1)O4 tetrahedra. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form FeO4 tetrahedra that share  a cornercorner with one Ba(1)O7 pentagonal bipyramid, corners with two equivalent Fe(1)O4 tetrahedra, and edges with four equivalent Ba(1)O7 pentagonal bipyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to three equivalent K(1), two equivalent Ba(1), and one Fe(1) atom to form distorted OK3Ba2Fe octahedra that share corners with two equivalent O(2)K3Ba2Fe octahedra, corners with three equivalent O(3)K2Ba3Fe octahedra, edges with three equivalent O(2)K3Ba2Fe octahedra, and edges with five equivalent O(3)K2Ba3Fe octahedra. The corner-sharing octahedral tilt angles range from 16-58°. In the third O site, O(3) is bonded to two equivalent K(1), three equivalent Ba(1), and one Fe(1) atom to form distorted OK2Ba3Fe octahedra that share corners with two equivalent O(3)K2Ba3Fe octahedra, corners with three equivalent O(2)K3Ba2Fe octahedra, edges with three equivalent O(3)K2Ba3Fe octahedra, and edges with five equivalent O(2)K3Ba2Fe octahedra. The corner-sharing octahedral tilt angles range from 21-58°. is represented by the CIF card [CIF]
data_KBaFeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.572
_cell_length_b   6.572
_cell_length_c   12.973
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   126.296
_symmetry_Int_Tables_number   1
_cell_volume   451.574
_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  0.454  0.546  0.641  1.0
  K  K1  1  0.546  0.454  0.359  1.0
  K  K2  1  0.046  0.954  0.141  1.0
  K  K3  1  0.954  0.046  0.859  1.0
  Ba  Ba4  1  0.643  0.357  0.918  1.0
  Ba  Ba5  1  0.857  0.143  0.418  1.0
  Ba  Ba6  1  0.143  0.857  0.582  1.0
  Ba  Ba7  1  0.357  0.643  0.082  1.0
  Fe  Fe8  1  0.230  0.770  0.336  1.0
  Fe  Fe9  1  0.730  0.270  0.164  1.0
  Fe  Fe10  1  0.770  0.230  0.664  1.0
  Fe  Fe11  1  0.270  0.730  0.836  1.0
  O  O12  1  0.978  0.522  0.750  1.0
  O  O13  1  0.522  0.978  0.250  1.0
  O  O14  1  0.022  0.478  0.250  1.0
  O  O15  1  0.478  0.022  0.750  1.0
  O  O16  1  0.424  0.576  0.877  1.0
  O  O17  1  0.576  0.424  0.123  1.0
  O  O18  1  0.076  0.924  0.377  1.0
  O  O19  1  0.671  0.329  0.548  1.0
  O  O20  1  0.171  0.829  0.952  1.0
  O  O21  1  0.829  0.171  0.048  1.0
  O  O22  1  0.329  0.671  0.452  1.0
  O  O23  1  0.924  0.076  0.623  1.0
[/CIF]
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