The material structure described by BaPbO3 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Pb(1)O6 octahedra. Pb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PbO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Pb(1) atoms to form a mixture of edge and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.038
_cell_length_c   6.104
_cell_angle_alpha   119.646
_cell_angle_beta   119.646
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.045
_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  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Pb  Pb2  1  0.500  0.500  0.000  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.704  0.204  0.000  1.0
  O  O5  1  0.796  0.704  0.000  1.0
  O  O6  1  0.204  0.296  0.000  1.0
  O  O7  1  0.296  0.796  0.000  1.0
  O  O8  1  0.250  0.250  0.500  1.0
  O  O9  1  0.750  0.750  0.500  1.0
[/CIF]
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The material structure described by BaPbO3 crystallizes in the tetragonal I4/mcm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form distorted BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Pb(1)O6 octahedra. Pb(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form PbO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to four equivalent Ba(1) and two equivalent Pb(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Pb(1) atoms to form a mixture of edge and corner-sharing OBa4Pb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaPbO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.038
_cell_length_b   6.038
_cell_length_c   6.104
_cell_angle_alpha   119.646
_cell_angle_beta   119.646
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   159.045
_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  0.250  0.750  0.500  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  Pb  Pb2  1  0.500  0.500  0.000  1.0
  Pb  Pb3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.704  0.204  0.000  1.0
  O  O5  1  0.796  0.704  0.000  1.0
  O  O6  1  0.204  0.296  0.000  1.0
  O  O7  1  0.296  0.796  0.000  1.0
  O  O8  1  0.250  0.250  0.500  1.0
  O  O9  1  0.750  0.750  0.500  1.0
[/CIF]
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