The material described by In4PbBi3 crystallizes in the tetragonal I4/mcm space group. In(1) is bonded in a 8-coordinate geometry to three equivalent In(1), two equivalent Bi(1), and three equivalent Bi(2) atoms. Pb(1) is bonded to two equivalent Bi(1) and four equivalent Bi(2) atoms to form corner-sharing PbBi6 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 10-coordinate geometry to eight equivalent In(1) and two equivalent Pb(1) atoms. In the second Bi site, Bi(2) is bonded in a 9-coordinate geometry to six equivalent In(1), two equivalent Pb(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In4Bi3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.110
_cell_length_b   9.110
_cell_length_c   9.110
_cell_angle_alpha   124.655
_cell_angle_beta   124.655
_cell_angle_gamma   82.110
_symmetry_Int_Tables_number   1
_cell_volume   491.795
_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
  In  In0  1  0.986  0.486  0.802  1.0
  In  In1  1  0.683  0.183  0.198  1.0
  In  In2  1  0.486  0.683  0.500  1.0
  In  In3  1  0.183  0.986  0.500  1.0
  In  In4  1  0.014  0.514  0.198  1.0
  In  In5  1  0.317  0.817  0.802  1.0
  In  In6  1  0.514  0.317  0.500  1.0
  In  In7  1  0.817  0.014  0.500  1.0
  Bi  Bi8  1  0.750  0.750  0.000  1.0
  Bi  Bi9  1  0.250  0.250  0.000  1.0
  Bi  Bi10  1  0.362  0.862  0.224  1.0
  Bi  Bi11  1  0.638  0.138  0.776  1.0
  Bi  Bi12  1  0.862  0.638  0.500  1.0
  Bi  Bi13  1  0.138  0.362  0.500  1.0
  Pb  Pb14  1  0.000  0.000  0.000  1.0
  Pb  Pb15  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by In4PbBi3 crystallizes in the tetragonal I4/mcm space group. In(1) is bonded in a 8-coordinate geometry to three equivalent In(1), two equivalent Bi(1), and three equivalent Bi(2) atoms. Pb(1) is bonded to two equivalent Bi(1) and four equivalent Bi(2) atoms to form corner-sharing PbBi6 octahedra. The corner-sharing octahedral tilt angles range from 0-48°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 10-coordinate geometry to eight equivalent In(1) and two equivalent Pb(1) atoms. In the second Bi site, Bi(2) is bonded in a 9-coordinate geometry to six equivalent In(1), two equivalent Pb(1), and one Bi(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_In4Bi3Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.110
_cell_length_b   9.110
_cell_length_c   9.110
_cell_angle_alpha   124.655
_cell_angle_beta   124.655
_cell_angle_gamma   82.110
_symmetry_Int_Tables_number   1
_cell_volume   491.795
_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
  In  In0  1  0.986  0.486  0.802  1.0
  In  In1  1  0.683  0.183  0.198  1.0
  In  In2  1  0.486  0.683  0.500  1.0
  In  In3  1  0.183  0.986  0.500  1.0
  In  In4  1  0.014  0.514  0.198  1.0
  In  In5  1  0.317  0.817  0.802  1.0
  In  In6  1  0.514  0.317  0.500  1.0
  In  In7  1  0.817  0.014  0.500  1.0
  Bi  Bi8  1  0.750  0.750  0.000  1.0
  Bi  Bi9  1  0.250  0.250  0.000  1.0
  Bi  Bi10  1  0.362  0.862  0.224  1.0
  Bi  Bi11  1  0.638  0.138  0.776  1.0
  Bi  Bi12  1  0.862  0.638  0.500  1.0
  Bi  Bi13  1  0.138  0.362  0.500  1.0
  Pb  Pb14  1  0.000  0.000  0.000  1.0
  Pb  Pb15  1  0.500  0.500  0.000  1.0
[/CIF]
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