The material structure described by Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), and six equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(3), and six equivalent O(5) atoms. Pb(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form PbO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form BiO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. In the third Bi site, Bi(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Bi2PbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.204
_cell_length_b   6.204
_cell_length_c   15.242
_cell_angle_alpha   89.613
_cell_angle_beta   89.613
_cell_angle_gamma   59.890
_symmetry_Int_Tables_number   1
_cell_volume   507.431
_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  0.667  0.667  0.916  1.0
  Ba  Ba1  1  0.000  0.000  0.251  1.0
  Ba  Ba2  1  0.334  0.334  0.583  1.0
  Ba  Ba3  1  1.000  1.000  0.749  1.0
  Ba  Ba4  1  0.333  0.333  0.084  1.0
  Ba  Ba5  1  0.666  0.666  0.417  1.0
  Bi  Bi6  1  0.667  0.667  0.167  1.0
  Bi  Bi7  1  0.000  0.000  0.500  1.0
  Bi  Bi8  1  0.333  0.333  0.833  1.0
  Bi  Bi9  1  0.000  0.000  0.000  1.0
  Pb  Pb10  1  0.333  0.333  0.334  1.0
  Pb  Pb11  1  0.667  0.667  0.666  1.0
  O  O12  1  0.518  0.518  0.769  1.0
  O  O13  1  0.851  0.851  0.103  1.0
  O  O14  1  0.185  0.185  0.436  1.0
  O  O15  1  0.149  0.149  0.897  1.0
  O  O16  1  0.482  0.482  0.231  1.0
  O  O17  1  0.815  0.815  0.564  1.0
  O  O18  1  0.480  0.980  0.260  1.0
  O  O19  1  0.814  0.312  0.593  1.0
  O  O20  1  0.148  0.645  0.926  1.0
  O  O21  1  0.355  0.852  0.074  1.0
  O  O22  1  0.688  0.186  0.407  1.0
  O  O23  1  0.020  0.520  0.740  1.0
  O  O24  1  0.980  0.480  0.260  1.0
  O  O25  1  0.312  0.814  0.593  1.0
  O  O26  1  0.645  0.148  0.926  1.0
  O  O27  1  0.852  0.355  0.074  1.0
  O  O28  1  0.186  0.688  0.407  1.0
  O  O29  1  0.520  0.020  0.740  1.0
[/CIF]
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The material structure described by Ba3PbBi2O9 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 11-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(4), and six equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(2), one O(3), two equivalent O(1), two equivalent O(5), two equivalent O(6), and four equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 11-coordinate geometry to two equivalent O(4), three equivalent O(3), and six equivalent O(5) atoms. Pb(1) is bonded to one O(1), one O(3), two equivalent O(4), and two equivalent O(5) atoms to form PbO6 octahedra that share corners with three equivalent Bi(1)O6 octahedra and corners with three equivalent Bi(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form BiO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-19°. In the second Bi site, Bi(2) is bonded to two equivalent O(3) and four equivalent O(5) atoms to form BiO6 octahedra that share corners with six equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-18°. In the third Bi site, Bi(3) is bonded to two equivalent O(2) and four equivalent O(6) atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the second O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the third O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Bi(1), and one Bi(3) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom. In the fifth O site, O(4) is bonded in a 6-coordinate geometry to one Ba(1), one Ba(3), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the sixth O site, O(5) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(3), one Pb(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Bi2PbO9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.204
_cell_length_b   6.204
_cell_length_c   15.242
_cell_angle_alpha   89.613
_cell_angle_beta   89.613
_cell_angle_gamma   59.890
_symmetry_Int_Tables_number   1
_cell_volume   507.431
_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  0.667  0.667  0.916  1.0
  Ba  Ba1  1  0.000  0.000  0.251  1.0
  Ba  Ba2  1  0.334  0.334  0.583  1.0
  Ba  Ba3  1  1.000  1.000  0.749  1.0
  Ba  Ba4  1  0.333  0.333  0.084  1.0
  Ba  Ba5  1  0.666  0.666  0.417  1.0
  Bi  Bi6  1  0.667  0.667  0.167  1.0
  Bi  Bi7  1  0.000  0.000  0.500  1.0
  Bi  Bi8  1  0.333  0.333  0.833  1.0
  Bi  Bi9  1  0.000  0.000  0.000  1.0
  Pb  Pb10  1  0.333  0.333  0.334  1.0
  Pb  Pb11  1  0.667  0.667  0.666  1.0
  O  O12  1  0.518  0.518  0.769  1.0
  O  O13  1  0.851  0.851  0.103  1.0
  O  O14  1  0.185  0.185  0.436  1.0
  O  O15  1  0.149  0.149  0.897  1.0
  O  O16  1  0.482  0.482  0.231  1.0
  O  O17  1  0.815  0.815  0.564  1.0
  O  O18  1  0.480  0.980  0.260  1.0
  O  O19  1  0.814  0.312  0.593  1.0
  O  O20  1  0.148  0.645  0.926  1.0
  O  O21  1  0.355  0.852  0.074  1.0
  O  O22  1  0.688  0.186  0.407  1.0
  O  O23  1  0.020  0.520  0.740  1.0
  O  O24  1  0.980  0.480  0.260  1.0
  O  O25  1  0.312  0.814  0.593  1.0
  O  O26  1  0.645  0.148  0.926  1.0
  O  O27  1  0.852  0.355  0.074  1.0
  O  O28  1  0.186  0.688  0.407  1.0
  O  O29  1  0.520  0.020  0.740  1.0
[/CIF]
.