The compound described by BaPb3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent Pb(2) and nine equivalent Pb(1) atoms to form a mixture of distorted corner and face-sharing BaPb12 cuboctahedra. In the second Ba site, Ba(2) is bonded to six equivalent Pb(1) and six equivalent Pb(2) atoms to form a mixture of corner and face-sharing BaPb12 cuboctahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 10-coordinate geometry to one Ba(2), three equivalent Ba(1), two equivalent Pb(2), and four equivalent Pb(1) atoms. In the second Pb site, Pb(2) is bonded in a distorted square co-planar geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.702
_cell_length_b   9.702
_cell_length_c   9.702
_cell_angle_alpha   44.975
_cell_angle_beta   44.975
_cell_angle_gamma   44.975
_symmetry_Int_Tables_number   1
_cell_volume   415.200
_cell_formula_units_Z   3
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  0.783  0.783  0.783  1.0
  Ba  Ba1  1  0.217  0.217  0.217  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Pb  Pb3  1  0.727  0.301  0.301  1.0
  Pb  Pb4  1  0.301  0.727  0.301  1.0
  Pb  Pb5  1  0.301  0.301  0.727  1.0
  Pb  Pb6  1  0.500  0.500  0.000  1.0
  Pb  Pb7  1  0.000  0.500  0.500  1.0
  Pb  Pb8  1  0.500  0.000  0.500  1.0
  Pb  Pb9  1  0.273  0.699  0.699  1.0
  Pb  Pb10  1  0.699  0.699  0.273  1.0
  Pb  Pb11  1  0.699  0.273  0.699  1.0
[/CIF]
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The compound described by BaPb3 crystallizes in the trigonal R-3m space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent Pb(2) and nine equivalent Pb(1) atoms to form a mixture of distorted corner and face-sharing BaPb12 cuboctahedra. In the second Ba site, Ba(2) is bonded to six equivalent Pb(1) and six equivalent Pb(2) atoms to form a mixture of corner and face-sharing BaPb12 cuboctahedra. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 10-coordinate geometry to one Ba(2), three equivalent Ba(1), two equivalent Pb(2), and four equivalent Pb(1) atoms. In the second Pb site, Pb(2) is bonded in a distorted square co-planar geometry to two equivalent Ba(1), two equivalent Ba(2), and four equivalent Pb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaPb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.702
_cell_length_b   9.702
_cell_length_c   9.702
_cell_angle_alpha   44.975
_cell_angle_beta   44.975
_cell_angle_gamma   44.975
_symmetry_Int_Tables_number   1
_cell_volume   415.200
_cell_formula_units_Z   3
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  0.783  0.783  0.783  1.0
  Ba  Ba1  1  0.217  0.217  0.217  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Pb  Pb3  1  0.727  0.301  0.301  1.0
  Pb  Pb4  1  0.301  0.727  0.301  1.0
  Pb  Pb5  1  0.301  0.301  0.727  1.0
  Pb  Pb6  1  0.500  0.500  0.000  1.0
  Pb  Pb7  1  0.000  0.500  0.500  1.0
  Pb  Pb8  1  0.500  0.000  0.500  1.0
  Pb  Pb9  1  0.273  0.699  0.699  1.0
  Pb  Pb10  1  0.699  0.699  0.273  1.0
  Pb  Pb11  1  0.699  0.273  0.699  1.0
[/CIF]
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