The compound described by Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. There are two 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), four equivalent O(3), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form PbO6 octahedra that share corners with two equivalent Pb(3)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. In the second Pb site, Pb(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form PbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Pb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Pb site, Pb(3) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form BiO6 octahedra that share corners with two equivalent Pb(2)O6 octahedra and corners with four equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pb(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Pb(2), and one Pb(3) atom. is represented by the CIF file [CIF]
data_Ba4Bi(PbO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.224
_cell_length_c   8.713
_cell_angle_alpha   89.977
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.842
_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
  Ba  Ba0  1  0.000  0.505  0.753  1.0
  Ba  Ba1  1  0.500  0.006  0.247  1.0
  Ba  Ba2  1  0.500  0.994  0.753  1.0
  Ba  Ba3  1  0.000  0.495  0.247  1.0
  Bi  Bi4  1  0.500  0.500  0.500  1.0
  Pb  Pb5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.500  0.500  0.000  1.0
  Pb  Pb7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.065  0.752  1.0
  O  O9  1  0.500  0.565  0.251  1.0
  O  O10  1  0.500  0.435  0.749  1.0
  O  O11  1  0.000  0.935  0.248  1.0
  O  O12  1  0.251  0.252  0.465  1.0
  O  O13  1  0.749  0.749  0.962  1.0
  O  O14  1  0.251  0.748  0.535  1.0
  O  O15  1  0.749  0.251  0.038  1.0
  O  O16  1  0.251  0.749  0.962  1.0
  O  O17  1  0.749  0.252  0.465  1.0
  O  O18  1  0.251  0.251  0.038  1.0
  O  O19  1  0.749  0.748  0.535  1.0
[/CIF]
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The compound described by Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. There are two 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), four equivalent O(3), and four equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one O(2), two equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms. There are three inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form PbO6 octahedra that share corners with two equivalent Pb(3)O6 octahedra and corners with four equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. In the second Pb site, Pb(2) is bonded to two equivalent O(2) and four equivalent O(4) atoms to form PbO6 octahedra that share corners with two equivalent Bi(1)O6 octahedra and corners with four equivalent Pb(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Pb site, Pb(3) is bonded to two equivalent O(1) and four equivalent O(4) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. Bi(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form BiO6 octahedra that share corners with two equivalent Pb(2)O6 octahedra and corners with four equivalent Pb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-21°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Pb(1), and one Pb(3) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ba(2), two equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Pb(1), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), one Pb(2), and one Pb(3) atom. is represented by the CIF file [CIF]
data_Ba4Bi(PbO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.156
_cell_length_b   6.224
_cell_length_c   8.713
_cell_angle_alpha   89.977
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   333.842
_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
  Ba  Ba0  1  0.000  0.505  0.753  1.0
  Ba  Ba1  1  0.500  0.006  0.247  1.0
  Ba  Ba2  1  0.500  0.994  0.753  1.0
  Ba  Ba3  1  0.000  0.495  0.247  1.0
  Bi  Bi4  1  0.500  0.500  0.500  1.0
  Pb  Pb5  1  0.000  0.000  0.500  1.0
  Pb  Pb6  1  0.500  0.500  0.000  1.0
  Pb  Pb7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.000  0.065  0.752  1.0
  O  O9  1  0.500  0.565  0.251  1.0
  O  O10  1  0.500  0.435  0.749  1.0
  O  O11  1  0.000  0.935  0.248  1.0
  O  O12  1  0.251  0.252  0.465  1.0
  O  O13  1  0.749  0.749  0.962  1.0
  O  O14  1  0.251  0.748  0.535  1.0
  O  O15  1  0.749  0.251  0.038  1.0
  O  O16  1  0.251  0.749  0.962  1.0
  O  O17  1  0.749  0.252  0.465  1.0
  O  O18  1  0.251  0.251  0.038  1.0
  O  O19  1  0.749  0.748  0.535  1.0
[/CIF]
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