The structure described by KBa3(BiO3)4 crystallizes in the orthorhombic Pmm2 space group. K(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(5), and four equivalent O(6) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Bi(2)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(5), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Bi(2)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second Bi site, Bi(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(3), and two equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(3), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Bi(2) atoms. In the fifth O site, O(5) is bonded to one K(1), one Ba(1), one Ba(2), one Ba(3), one Bi(1), and one Bi(2) atom to form a mixture of distorted edge, corner, and face-sharing OKBa3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one K(1), one Ba(1), one Ba(2), one Ba(3), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBa3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.250
_cell_length_c   8.751
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.700
_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
  K  K0  1  0.500  0.003  0.500  1.0
  Ba  Ba1  1  0.000  0.495  0.000  1.0
  Ba  Ba2  1  0.500  0.998  0.000  1.0
  Ba  Ba3  1  0.000  0.499  0.500  1.0
  Bi  Bi4  1  0.000  0.999  0.252  1.0
  Bi  Bi5  1  0.500  0.500  0.748  1.0
  Bi  Bi6  1  0.000  0.999  0.748  1.0
  Bi  Bi7  1  0.500  0.500  0.252  1.0
  O  O8  1  0.000  0.037  0.000  1.0
  O  O9  1  0.500  0.543  0.500  1.0
  O  O10  1  0.000  0.957  0.500  1.0
  O  O11  1  0.500  0.454  0.000  1.0
  O  O12  1  0.753  0.262  0.263  1.0
  O  O13  1  0.250  0.742  0.779  1.0
  O  O14  1  0.750  0.742  0.221  1.0
  O  O15  1  0.247  0.262  0.737  1.0
  O  O16  1  0.247  0.262  0.263  1.0
  O  O17  1  0.750  0.742  0.779  1.0
  O  O18  1  0.250  0.742  0.221  1.0
  O  O19  1  0.753  0.262  0.737  1.0
[/CIF]
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The structure described by KBa3(BiO3)4 crystallizes in the orthorhombic Pmm2 space group. K(1) is bonded in a 12-coordinate geometry to two equivalent O(2), two equivalent O(3), four equivalent O(5), and four equivalent O(6) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(1), two equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(3)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Bi(2)O6 octahedra. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to two equivalent O(1), two equivalent O(4), four equivalent O(5), and four equivalent O(6) atoms. In the third Ba site, Ba(3) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(5), and four equivalent O(6) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Bi(2)O6 octahedra. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-14°. In the second Bi site, Bi(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with two equivalent Bi(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-15°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Bi(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent K(1), two equivalent Ba(3), and two equivalent Bi(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent K(1), two equivalent Ba(3), and two equivalent Bi(1) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Bi(2) atoms. In the fifth O site, O(5) is bonded to one K(1), one Ba(1), one Ba(2), one Ba(3), one Bi(1), and one Bi(2) atom to form a mixture of distorted edge, corner, and face-sharing OKBa3Bi2 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one K(1), one Ba(1), one Ba(2), one Ba(3), one Bi(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBa3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.250
_cell_length_c   8.751
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   337.700
_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
  K  K0  1  0.500  0.003  0.500  1.0
  Ba  Ba1  1  0.000  0.495  0.000  1.0
  Ba  Ba2  1  0.500  0.998  0.000  1.0
  Ba  Ba3  1  0.000  0.499  0.500  1.0
  Bi  Bi4  1  0.000  0.999  0.252  1.0
  Bi  Bi5  1  0.500  0.500  0.748  1.0
  Bi  Bi6  1  0.000  0.999  0.748  1.0
  Bi  Bi7  1  0.500  0.500  0.252  1.0
  O  O8  1  0.000  0.037  0.000  1.0
  O  O9  1  0.500  0.543  0.500  1.0
  O  O10  1  0.000  0.957  0.500  1.0
  O  O11  1  0.500  0.454  0.000  1.0
  O  O12  1  0.753  0.262  0.263  1.0
  O  O13  1  0.250  0.742  0.779  1.0
  O  O14  1  0.750  0.742  0.221  1.0
  O  O15  1  0.247  0.262  0.737  1.0
  O  O16  1  0.247  0.262  0.263  1.0
  O  O17  1  0.750  0.742  0.779  1.0
  O  O18  1  0.250  0.742  0.221  1.0
  O  O19  1  0.753  0.262  0.737  1.0
[/CIF]
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