The material structure described by Ba5Pb3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Pb(2) and three equivalent Pb(1) atoms to form a mixture of distorted corner, face, and edge-sharing BaPb5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a square co-planar geometry to four equivalent Pb(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Pb(1) atom. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.867
_cell_length_b   10.867
_cell_length_c   10.867
_cell_angle_alpha   130.195
_cell_angle_beta   130.195
_cell_angle_gamma   73.095
_symmetry_Int_Tables_number   1
_cell_volume   731.255
_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  0.036  0.536  0.855  1.0
  Ba  Ba1  1  0.536  0.681  0.500  1.0
  Ba  Ba2  1  0.819  0.964  0.500  1.0
  Ba  Ba3  1  0.319  0.819  0.855  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  Ba  Ba5  1  0.464  0.319  0.500  1.0
  Ba  Ba6  1  0.964  0.464  0.145  1.0
  Ba  Ba7  1  0.681  0.181  0.145  1.0
  Ba  Ba8  1  0.181  0.036  0.500  1.0
  Ba  Ba9  1  0.500  0.500  0.000  1.0
  Pb  Pb10  1  0.881  0.619  0.500  1.0
  Pb  Pb11  1  0.619  0.119  0.738  1.0
  Pb  Pb12  1  0.750  0.750  0.000  1.0
  Pb  Pb13  1  0.119  0.381  0.500  1.0
  Pb  Pb14  1  0.381  0.881  0.262  1.0
  Pb  Pb15  1  0.250  0.250  0.000  1.0
[/CIF]
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The material structure described by Ba5Pb3 crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent Pb(2) and three equivalent Pb(1) atoms to form a mixture of distorted corner, face, and edge-sharing BaPb5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a square co-planar geometry to four equivalent Pb(1) atoms. There are two inequivalent Pb sites. In the first Pb site, Pb(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Pb(1) atom. In the second Pb site, Pb(2) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba5Pb3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.867
_cell_length_b   10.867
_cell_length_c   10.867
_cell_angle_alpha   130.195
_cell_angle_beta   130.195
_cell_angle_gamma   73.095
_symmetry_Int_Tables_number   1
_cell_volume   731.255
_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  0.036  0.536  0.855  1.0
  Ba  Ba1  1  0.536  0.681  0.500  1.0
  Ba  Ba2  1  0.819  0.964  0.500  1.0
  Ba  Ba3  1  0.319  0.819  0.855  1.0
  Ba  Ba4  1  0.000  0.000  0.000  1.0
  Ba  Ba5  1  0.464  0.319  0.500  1.0
  Ba  Ba6  1  0.964  0.464  0.145  1.0
  Ba  Ba7  1  0.681  0.181  0.145  1.0
  Ba  Ba8  1  0.181  0.036  0.500  1.0
  Ba  Ba9  1  0.500  0.500  0.000  1.0
  Pb  Pb10  1  0.881  0.619  0.500  1.0
  Pb  Pb11  1  0.619  0.119  0.738  1.0
  Pb  Pb12  1  0.750  0.750  0.000  1.0
  Pb  Pb13  1  0.119  0.381  0.500  1.0
  Pb  Pb14  1  0.381  0.881  0.262  1.0
  Pb  Pb15  1  0.250  0.250  0.000  1.0
[/CIF]
.