The structure described by Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(4), two equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(3), two equivalent O(1), three equivalent O(4), and six equivalent O(2) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. In the second Pb site, Pb(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form PbO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. Bi(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Pb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Bi(PbO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.174
_cell_length_c   10.705
_cell_angle_alpha   73.629
_cell_angle_beta   73.629
_cell_angle_gamma   59.882
_symmetry_Int_Tables_number   1
_cell_volume   333.786
_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  0.377  0.377  0.371  1.0
  Ba  Ba1  1  0.877  0.877  0.874  1.0
  Ba  Ba2  1  0.623  0.623  0.629  1.0
  Ba  Ba3  1  0.123  0.123  0.126  1.0
  Bi  Bi4  1  0.000  0.000  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.000  1.0
  Pb  Pb6  1  0.249  0.249  0.752  1.0
  Pb  Pb7  1  0.751  0.751  0.248  1.0
  O  O8  1  0.358  0.859  0.361  1.0
  O  O9  1  0.856  0.357  0.857  1.0
  O  O10  1  0.141  0.642  0.639  1.0
  O  O11  1  0.643  0.144  0.143  1.0
  O  O12  1  0.859  0.358  0.361  1.0
  O  O13  1  0.357  0.856  0.857  1.0
  O  O14  1  0.642  0.141  0.639  1.0
  O  O15  1  0.144  0.643  0.143  1.0
  O  O16  1  0.154  0.154  0.594  1.0
  O  O17  1  0.656  0.656  0.094  1.0
  O  O18  1  0.846  0.846  0.406  1.0
  O  O19  1  0.344  0.344  0.906  1.0
[/CIF]
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The structure described by Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one O(4), two equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms. In the second Ba site, Ba(2) is bonded in a 12-coordinate geometry to one O(3), two equivalent O(1), three equivalent O(4), and six equivalent O(2) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedral tilt angles range from 17-20°. In the second Pb site, Pb(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form PbO6 octahedra that share corners with three equivalent Pb(1)O6 octahedra and corners with three equivalent Bi(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. Bi(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form BiO6 octahedra that share corners with six equivalent Pb(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-20°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Ba(2), three equivalent Ba(1), one Pb(2), and one Bi(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Ba(1), three equivalent Ba(2), one Pb(1), and one Pb(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba4Bi(PbO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.174
_cell_length_b   6.174
_cell_length_c   10.705
_cell_angle_alpha   73.629
_cell_angle_beta   73.629
_cell_angle_gamma   59.882
_symmetry_Int_Tables_number   1
_cell_volume   333.786
_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  0.377  0.377  0.371  1.0
  Ba  Ba1  1  0.877  0.877  0.874  1.0
  Ba  Ba2  1  0.623  0.623  0.629  1.0
  Ba  Ba3  1  0.123  0.123  0.126  1.0
  Bi  Bi4  1  0.000  0.000  0.500  1.0
  Pb  Pb5  1  0.500  0.500  0.000  1.0
  Pb  Pb6  1  0.249  0.249  0.752  1.0
  Pb  Pb7  1  0.751  0.751  0.248  1.0
  O  O8  1  0.358  0.859  0.361  1.0
  O  O9  1  0.856  0.357  0.857  1.0
  O  O10  1  0.141  0.642  0.639  1.0
  O  O11  1  0.643  0.144  0.143  1.0
  O  O12  1  0.859  0.358  0.361  1.0
  O  O13  1  0.357  0.856  0.857  1.0
  O  O14  1  0.642  0.141  0.639  1.0
  O  O15  1  0.144  0.643  0.143  1.0
  O  O16  1  0.154  0.154  0.594  1.0
  O  O17  1  0.656  0.656  0.094  1.0
  O  O18  1  0.846  0.846  0.406  1.0
  O  O19  1  0.344  0.344  0.906  1.0
[/CIF]
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