The structure described by Ba3Sn4Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), and three equivalent Sn(1) atoms. Bi(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. is represented by the CIF file [CIF]
data_Ba3Sn4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.366
_cell_length_b   9.366
_cell_length_c   9.442
_cell_angle_alpha   119.736
_cell_angle_beta   119.736
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   590.296
_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  0.250  0.250  0.500  1.0
  Ba  Ba1  1  0.750  0.750  0.500  1.0
  Ba  Ba2  1  0.664  0.164  0.000  1.0
  Ba  Ba3  1  0.336  0.836  0.000  1.0
  Ba  Ba4  1  0.836  0.664  0.000  1.0
  Ba  Ba5  1  0.164  0.336  0.000  1.0
  Sn  Sn6  1  0.331  0.831  0.384  1.0
  Sn  Sn7  1  0.669  0.169  0.616  1.0
  Sn  Sn8  1  0.053  0.553  0.384  1.0
  Sn  Sn9  1  0.553  0.331  0.384  1.0
  Sn  Sn10  1  0.169  0.947  0.616  1.0
  Sn  Sn11  1  0.947  0.447  0.616  1.0
  Sn  Sn12  1  0.447  0.669  0.616  1.0
  Sn  Sn13  1  0.831  0.053  0.384  1.0
  Bi  Bi14  1  0.000  0.000  0.000  1.0
  Bi  Bi15  1  0.500  0.500  0.000  1.0
[/CIF]
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The structure described by Ba3Sn4Bi crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to eight equivalent Sn(1) and two equivalent Bi(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), and three equivalent Sn(1) atoms. Bi(1) is bonded to two equivalent Ba(1) and four equivalent Ba(2) atoms to form corner-sharing BiBa6 octahedra. The corner-sharing octahedral tilt angles range from 0-38°. is represented by the CIF file [CIF]
data_Ba3Sn4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.366
_cell_length_b   9.366
_cell_length_c   9.442
_cell_angle_alpha   119.736
_cell_angle_beta   119.736
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   590.296
_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  0.250  0.250  0.500  1.0
  Ba  Ba1  1  0.750  0.750  0.500  1.0
  Ba  Ba2  1  0.664  0.164  0.000  1.0
  Ba  Ba3  1  0.336  0.836  0.000  1.0
  Ba  Ba4  1  0.836  0.664  0.000  1.0
  Ba  Ba5  1  0.164  0.336  0.000  1.0
  Sn  Sn6  1  0.331  0.831  0.384  1.0
  Sn  Sn7  1  0.669  0.169  0.616  1.0
  Sn  Sn8  1  0.053  0.553  0.384  1.0
  Sn  Sn9  1  0.553  0.331  0.384  1.0
  Sn  Sn10  1  0.169  0.947  0.616  1.0
  Sn  Sn11  1  0.947  0.447  0.616  1.0
  Sn  Sn12  1  0.447  0.669  0.616  1.0
  Sn  Sn13  1  0.831  0.053  0.384  1.0
  Bi  Bi14  1  0.000  0.000  0.000  1.0
  Bi  Bi15  1  0.500  0.500  0.000  1.0
[/CIF]
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