The material structure described by Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(1), two equivalent Sn(1), and two equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.216
_cell_length_b   7.216
_cell_length_c   11.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.292
_symmetry_Int_Tables_number   1
_cell_volume   574.683
_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  0.707  0.293  0.500  1.0
  Ba  Ba1  1  0.293  0.707  0.000  1.0
  Ba  Ba2  1  0.293  0.707  0.500  1.0
  Ba  Ba3  1  0.707  0.293  0.000  1.0
  Ba  Ba4  1  0.851  0.851  0.750  1.0
  Ba  Ba5  1  0.149  0.149  0.250  1.0
  Sn  Sn6  1  0.803  0.803  0.438  1.0
  Sn  Sn7  1  0.197  0.197  0.938  1.0
  Sn  Sn8  1  0.803  0.803  0.062  1.0
  Sn  Sn9  1  0.197  0.197  0.562  1.0
  Sn  Sn10  1  0.023  0.405  0.750  1.0
  Sn  Sn11  1  0.977  0.595  0.250  1.0
  Sn  Sn12  1  0.553  0.553  0.250  1.0
  Sn  Sn13  1  0.447  0.447  0.750  1.0
  Sn  Sn14  1  0.595  0.977  0.250  1.0
  Sn  Sn15  1  0.405  0.023  0.750  1.0
[/CIF]
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The material structure described by Ba3Sn5 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), four equivalent Ba(1), one Sn(3), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded in a 9-coordinate geometry to one Ba(2), four equivalent Ba(1), two equivalent Sn(1), and two equivalent Sn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba3Sn5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.216
_cell_length_b   7.216
_cell_length_c   11.256
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   101.292
_symmetry_Int_Tables_number   1
_cell_volume   574.683
_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  0.707  0.293  0.500  1.0
  Ba  Ba1  1  0.293  0.707  0.000  1.0
  Ba  Ba2  1  0.293  0.707  0.500  1.0
  Ba  Ba3  1  0.707  0.293  0.000  1.0
  Ba  Ba4  1  0.851  0.851  0.750  1.0
  Ba  Ba5  1  0.149  0.149  0.250  1.0
  Sn  Sn6  1  0.803  0.803  0.438  1.0
  Sn  Sn7  1  0.197  0.197  0.938  1.0
  Sn  Sn8  1  0.803  0.803  0.062  1.0
  Sn  Sn9  1  0.197  0.197  0.562  1.0
  Sn  Sn10  1  0.023  0.405  0.750  1.0
  Sn  Sn11  1  0.977  0.595  0.250  1.0
  Sn  Sn12  1  0.553  0.553  0.250  1.0
  Sn  Sn13  1  0.447  0.447  0.750  1.0
  Sn  Sn14  1  0.595  0.977  0.250  1.0
  Sn  Sn15  1  0.405  0.023  0.750  1.0
[/CIF]
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