The compound described by Ba5Bi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent Bi(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to five equivalent Bi(1) atoms. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1) and five equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba5Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.289
_cell_length_b   10.289
_cell_length_c   7.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   732.406
_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  0.333  0.667  0.000  1.0
  Ba  Ba1  1  0.667  0.333  0.500  1.0
  Ba  Ba2  1  0.667  0.333  0.000  1.0
  Ba  Ba3  1  0.333  0.667  0.500  1.0
  Ba  Ba4  1  0.746  0.000  0.250  1.0
  Ba  Ba5  1  0.746  0.746  0.750  1.0
  Ba  Ba6  1  0.000  0.254  0.750  1.0
  Ba  Ba7  1  0.000  0.746  0.250  1.0
  Ba  Ba8  1  0.254  0.254  0.250  1.0
  Ba  Ba9  1  0.254  0.000  0.750  1.0
  Bi  Bi10  1  0.391  1.000  0.250  1.0
  Bi  Bi11  1  0.391  0.391  0.750  1.0
  Bi  Bi12  1  0.000  0.609  0.750  1.0
  Bi  Bi13  1  0.000  0.391  0.250  1.0
  Bi  Bi14  1  0.609  0.609  0.250  1.0
  Bi  Bi15  1  0.609  0.000  0.750  1.0
[/CIF]
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The compound described by Ba5Bi3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent Bi(1) atoms to form a mixture of distorted edge, face, and corner-sharing BaBi6 octahedra. The corner-sharing octahedral tilt angles are 35°. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to five equivalent Bi(1) atoms. Bi(1) is bonded in a 9-coordinate geometry to four equivalent Ba(1) and five equivalent Ba(2) atoms. is represented by the CIF file [CIF]
data_Ba5Bi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.289
_cell_length_b   10.289
_cell_length_c   7.989
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   732.406
_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  0.333  0.667  0.000  1.0
  Ba  Ba1  1  0.667  0.333  0.500  1.0
  Ba  Ba2  1  0.667  0.333  0.000  1.0
  Ba  Ba3  1  0.333  0.667  0.500  1.0
  Ba  Ba4  1  0.746  0.000  0.250  1.0
  Ba  Ba5  1  0.746  0.746  0.750  1.0
  Ba  Ba6  1  0.000  0.254  0.750  1.0
  Ba  Ba7  1  0.000  0.746  0.250  1.0
  Ba  Ba8  1  0.254  0.254  0.250  1.0
  Ba  Ba9  1  0.254  0.000  0.750  1.0
  Bi  Bi10  1  0.391  1.000  0.250  1.0
  Bi  Bi11  1  0.391  0.391  0.750  1.0
  Bi  Bi12  1  0.000  0.609  0.750  1.0
  Bi  Bi13  1  0.000  0.391  0.250  1.0
  Bi  Bi14  1  0.609  0.609  0.250  1.0
  Bi  Bi15  1  0.609  0.000  0.750  1.0
[/CIF]
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