The structure described by KBa4Bi3O crystallizes in the tetragonal I4/mcm space group. K(1) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. Ba(1) is bonded in a single-bond geometry to two equivalent Bi(2), three equivalent Bi(1), and one O(1) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 9-coordinate geometry to two equivalent K(1), six equivalent Ba(1), and one Bi(1) atom. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. O(1) is bonded in a tetrahedral geometry to four equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_KBa4Bi3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.688
_cell_length_b   10.688
_cell_length_c   10.688
_cell_angle_alpha   129.437
_cell_angle_beta   129.437
_cell_angle_gamma   74.309
_symmetry_Int_Tables_number   1
_cell_volume   709.990
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.500  1.000  0.810  1.0
  Ba  Ba3  1  1.000  0.190  0.500  1.0
  Ba  Ba4  1  0.190  0.690  0.190  1.0
  Ba  Ba5  1  0.500  0.000  0.190  1.0
  Ba  Ba6  1  0.690  0.500  0.500  1.0
  Ba  Ba7  1  0.810  0.310  0.810  1.0
  Ba  Ba8  1  0.310  0.500  0.500  1.0
  Ba  Ba9  1  0.000  0.810  0.500  1.0
  Bi  Bi10  1  0.380  0.120  0.500  1.0
  Bi  Bi11  1  0.880  0.380  0.259  1.0
  Bi  Bi12  1  0.250  0.250  0.000  1.0
  Bi  Bi13  1  0.750  0.750  0.000  1.0
  Bi  Bi14  1  0.120  0.620  0.741  1.0
  Bi  Bi15  1  0.620  0.880  0.500  1.0
  O  O16  1  0.250  0.750  0.500  1.0
  O  O17  1  0.750  0.250  0.500  1.0
[/CIF]
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The structure described by KBa4Bi3O crystallizes in the tetragonal I4/mcm space group. K(1) is bonded in a square co-planar geometry to four equivalent Bi(1) atoms. Ba(1) is bonded in a single-bond geometry to two equivalent Bi(2), three equivalent Bi(1), and one O(1) atom. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 9-coordinate geometry to two equivalent K(1), six equivalent Ba(1), and one Bi(1) atom. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. O(1) is bonded in a tetrahedral geometry to four equivalent Ba(1) atoms. is represented by the CIF file [CIF]
data_KBa4Bi3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.688
_cell_length_b   10.688
_cell_length_c   10.688
_cell_angle_alpha   129.437
_cell_angle_beta   129.437
_cell_angle_gamma   74.309
_symmetry_Int_Tables_number   1
_cell_volume   709.990
_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
  K  K0  1  0.000  0.000  0.000  1.0
  K  K1  1  0.500  0.500  0.000  1.0
  Ba  Ba2  1  0.500  1.000  0.810  1.0
  Ba  Ba3  1  1.000  0.190  0.500  1.0
  Ba  Ba4  1  0.190  0.690  0.190  1.0
  Ba  Ba5  1  0.500  0.000  0.190  1.0
  Ba  Ba6  1  0.690  0.500  0.500  1.0
  Ba  Ba7  1  0.810  0.310  0.810  1.0
  Ba  Ba8  1  0.310  0.500  0.500  1.0
  Ba  Ba9  1  0.000  0.810  0.500  1.0
  Bi  Bi10  1  0.380  0.120  0.500  1.0
  Bi  Bi11  1  0.880  0.380  0.259  1.0
  Bi  Bi12  1  0.250  0.250  0.000  1.0
  Bi  Bi13  1  0.750  0.750  0.000  1.0
  Bi  Bi14  1  0.120  0.620  0.741  1.0
  Bi  Bi15  1  0.620  0.880  0.500  1.0
  O  O16  1  0.250  0.750  0.500  1.0
  O  O17  1  0.750  0.250  0.500  1.0
[/CIF]
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