The material structure described by KBa2Bi2O7 crystallizes in the tetragonal I4mm space group. K(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)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 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form BiO6 octahedra that share  a cornercorner with one Bi(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Bi site, Bi(2) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form BiO6 octahedra that share  a cornercorner with one Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), four equivalent Ba(2), and one Bi(1) atom to form distorted OKBa4Bi octahedra that share  a cornercorner with one O(5)Ba4Bi2 octahedra, corners with four equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(1)KBa4Bi octahedra, corners with eight equivalent O(3)Ba4Bi2 octahedra, edges with four equivalent O(2)K4BaBi octahedra, edges with four equivalent O(1)KBa4Bi octahedra, and faces with four equivalent O(3)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(2) is bonded to four equivalent K(1), one Ba(2), and one Bi(2) atom to form distorted OK4BaBi octahedra that share  a cornercorner with one O(5)Ba4Bi2 octahedra, corners with four equivalent O(3)Ba4Bi2 octahedra, corners with four equivalent O(2)K4BaBi octahedra, corners with eight equivalent O(4)K2Ba2Bi2 octahedra, edges with four equivalent O(2)K4BaBi octahedra, edges with four equivalent O(1)KBa4Bi octahedra, and faces with four equivalent O(4)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Bi(1) atoms to form distorted OBa4Bi2 octahedra that share corners with two equivalent O(3)Ba4Bi2 octahedra, corners with two equivalent O(2)K4BaBi octahedra, corners with four equivalent O(5)Ba4Bi2 octahedra, corners with four equivalent O(1)KBa4Bi octahedra, corners with six equivalent O(4)K2Ba2Bi2 octahedra,  an edgeedge with one O(4)K2Ba2Bi2 octahedra, edges with two equivalent O(3)Ba4Bi2 octahedra, faces with two equivalent O(5)Ba4Bi2 octahedra, faces with two equivalent O(1)KBa4Bi octahedra, and faces with four equivalent O(3)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Ba(1), and two equivalent Bi(2) atoms to form distorted OK2Ba2Bi2 octahedra that share corners with two equivalent O(4)K2Ba2Bi2 octahedra, corners with two equivalent O(1)KBa4Bi octahedra, corners with four equivalent O(5)Ba4Bi2 octahedra, corners with four equivalent O(2)K4BaBi octahedra, corners with six equivalent O(3)Ba4Bi2 octahedra,  an edgeedge with one O(3)Ba4Bi2 octahedra, edges with two equivalent O(4)K2Ba2Bi2 octahedra, faces with two equivalent O(5)Ba4Bi2 octahedra, faces with two equivalent O(2)K4BaBi octahedra, and faces with four equivalent O(4)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-62°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share  a cornercorner with one O(2)K4BaBi octahedra,  a cornercorner with one O(1)KBa4Bi octahedra, corners with four equivalent O(5)Ba4Bi2 octahedra, corners with eight equivalent O(3)Ba4Bi2 octahedra, corners with eight equivalent O(4)K2Ba2Bi2 octahedra, edges with four equivalent O(5)Ba4Bi2 octahedra, faces with four equivalent O(3)Ba4Bi2 octahedra, and faces with four equivalent O(4)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBa2Bi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.579
_cell_length_b   11.579
_cell_length_c   11.579
_cell_angle_alpha   158.236
_cell_angle_beta   158.236
_cell_angle_gamma   30.970
_symmetry_Int_Tables_number   1
_cell_volume   213.278
_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  0.686  0.686  0.000  1.0
  Ba  Ba1  1  0.505  0.505  0.000  1.0
  Ba  Ba2  1  0.311  0.311  0.000  1.0
  Bi  Bi3  1  0.903  0.903  0.000  1.0
  Bi  Bi4  1  0.103  0.103  0.000  1.0
  O  O5  1  0.808  0.808  0.000  1.0
  O  O6  1  0.197  0.197  0.000  1.0
  O  O7  1  0.904  0.404  0.500  1.0
  O  O8  1  0.404  0.904  0.500  1.0
  O  O9  1  0.090  0.590  0.500  1.0
  O  O10  1  0.590  0.090  0.500  1.0
  O  O11  1  1.000  1.000  0.000  1.0
[/CIF]
.
The material structure described by KBa2Bi2O7 crystallizes in the tetragonal I4mm space group. K(1) is bonded in a 9-coordinate geometry to one O(1), four equivalent O(2), and four equivalent O(4) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent O(3), four equivalent O(4), and four equivalent O(5) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)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 9-coordinate geometry to one O(2), four equivalent O(1), and four equivalent O(3) atoms. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(5), and four equivalent O(3) atoms to form BiO6 octahedra that share  a cornercorner with one Bi(2)O6 octahedra, corners with four equivalent Bi(1)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Bi site, Bi(2) is bonded to one O(2), one O(5), and four equivalent O(4) atoms to form BiO6 octahedra that share  a cornercorner with one Bi(1)O6 octahedra, corners with four equivalent Bi(2)O6 octahedra, and faces with four equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-16°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one K(1), four equivalent Ba(2), and one Bi(1) atom to form distorted OKBa4Bi octahedra that share  a cornercorner with one O(5)Ba4Bi2 octahedra, corners with four equivalent O(4)K2Ba2Bi2 octahedra, corners with four equivalent O(1)KBa4Bi octahedra, corners with eight equivalent O(3)Ba4Bi2 octahedra, edges with four equivalent O(2)K4BaBi octahedra, edges with four equivalent O(1)KBa4Bi octahedra, and faces with four equivalent O(3)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-58°. In the second O site, O(2) is bonded to four equivalent K(1), one Ba(2), and one Bi(2) atom to form distorted OK4BaBi octahedra that share  a cornercorner with one O(5)Ba4Bi2 octahedra, corners with four equivalent O(3)Ba4Bi2 octahedra, corners with four equivalent O(2)K4BaBi octahedra, corners with eight equivalent O(4)K2Ba2Bi2 octahedra, edges with four equivalent O(2)K4BaBi octahedra, edges with four equivalent O(1)KBa4Bi octahedra, and faces with four equivalent O(4)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-56°. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Bi(1) atoms to form distorted OBa4Bi2 octahedra that share corners with two equivalent O(3)Ba4Bi2 octahedra, corners with two equivalent O(2)K4BaBi octahedra, corners with four equivalent O(5)Ba4Bi2 octahedra, corners with four equivalent O(1)KBa4Bi octahedra, corners with six equivalent O(4)K2Ba2Bi2 octahedra,  an edgeedge with one O(4)K2Ba2Bi2 octahedra, edges with two equivalent O(3)Ba4Bi2 octahedra, faces with two equivalent O(5)Ba4Bi2 octahedra, faces with two equivalent O(1)KBa4Bi octahedra, and faces with four equivalent O(3)Ba4Bi2 octahedra. The corner-sharing octahedral tilt angles range from 1-62°. In the fourth O site, O(4) is bonded to two equivalent K(1), two equivalent Ba(1), and two equivalent Bi(2) atoms to form distorted OK2Ba2Bi2 octahedra that share corners with two equivalent O(4)K2Ba2Bi2 octahedra, corners with two equivalent O(1)KBa4Bi octahedra, corners with four equivalent O(5)Ba4Bi2 octahedra, corners with four equivalent O(2)K4BaBi octahedra, corners with six equivalent O(3)Ba4Bi2 octahedra,  an edgeedge with one O(3)Ba4Bi2 octahedra, edges with two equivalent O(4)K2Ba2Bi2 octahedra, faces with two equivalent O(5)Ba4Bi2 octahedra, faces with two equivalent O(2)K4BaBi octahedra, and faces with four equivalent O(4)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 5-62°. In the fifth O site, O(5) is bonded to four equivalent Ba(1), one Bi(1), and one Bi(2) atom to form distorted OBa4Bi2 octahedra that share  a cornercorner with one O(2)K4BaBi octahedra,  a cornercorner with one O(1)KBa4Bi octahedra, corners with four equivalent O(5)Ba4Bi2 octahedra, corners with eight equivalent O(3)Ba4Bi2 octahedra, corners with eight equivalent O(4)K2Ba2Bi2 octahedra, edges with four equivalent O(5)Ba4Bi2 octahedra, faces with four equivalent O(3)Ba4Bi2 octahedra, and faces with four equivalent O(4)K2Ba2Bi2 octahedra. The corner-sharing octahedral tilt angles range from 0-62°. is represented by the Crystallographic Information File (CIF) [CIF]
data_KBa2Bi2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.579
_cell_length_b   11.579
_cell_length_c   11.579
_cell_angle_alpha   158.236
_cell_angle_beta   158.236
_cell_angle_gamma   30.970
_symmetry_Int_Tables_number   1
_cell_volume   213.278
_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  0.686  0.686  0.000  1.0
  Ba  Ba1  1  0.505  0.505  0.000  1.0
  Ba  Ba2  1  0.311  0.311  0.000  1.0
  Bi  Bi3  1  0.903  0.903  0.000  1.0
  Bi  Bi4  1  0.103  0.103  0.000  1.0
  O  O5  1  0.808  0.808  0.000  1.0
  O  O6  1  0.197  0.197  0.000  1.0
  O  O7  1  0.904  0.404  0.500  1.0
  O  O8  1  0.404  0.904  0.500  1.0
  O  O9  1  0.090  0.590  0.500  1.0
  O  O10  1  0.590  0.090  0.500  1.0
  O  O11  1  1.000  1.000  0.000  1.0
[/CIF]
.