The crystal structure described by Ba5Sn3 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 Sn(1) and three equivalent Sn(2) atoms to form a mixture of distorted corner, face, and edge-sharing BaSn5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a square co-planar geometry to four equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_Ba5Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.086
_cell_length_b   9.086
_cell_length_c   10.764
_cell_angle_alpha   114.965
_cell_angle_beta   114.965
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   712.894
_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  0.678  0.178  0.717  1.0
  Ba  Ba1  1  0.962  0.462  0.283  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Ba  Ba4  1  0.038  0.538  0.717  1.0
  Ba  Ba5  1  0.178  0.038  0.717  1.0
  Ba  Ba6  1  0.538  0.678  0.717  1.0
  Ba  Ba7  1  0.822  0.962  0.283  1.0
  Ba  Ba8  1  0.462  0.322  0.283  1.0
  Ba  Ba9  1  0.322  0.822  0.283  1.0
  Sn  Sn10  1  0.750  0.750  0.500  1.0
  Sn  Sn11  1  0.250  0.250  0.500  1.0
  Sn  Sn12  1  0.614  0.114  0.000  1.0
  Sn  Sn13  1  0.886  0.614  0.000  1.0
  Sn  Sn14  1  0.114  0.386  0.000  1.0
  Sn  Sn15  1  0.386  0.886  0.000  1.0
[/CIF]
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The crystal structure described by Ba5Sn3 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 Sn(1) and three equivalent Sn(2) atoms to form a mixture of distorted corner, face, and edge-sharing BaSn5 trigonal bipyramids. In the second Ba site, Ba(2) is bonded in a square co-planar geometry to four equivalent Sn(2) atoms. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to eight equivalent Ba(1) atoms. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to two equivalent Ba(2), six equivalent Ba(1), and one Sn(2) atom. is represented by the CIF card [CIF]
data_Ba5Sn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.086
_cell_length_b   9.086
_cell_length_c   10.764
_cell_angle_alpha   114.965
_cell_angle_beta   114.965
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   712.894
_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  0.678  0.178  0.717  1.0
  Ba  Ba1  1  0.962  0.462  0.283  1.0
  Ba  Ba2  1  0.000  0.000  0.000  1.0
  Ba  Ba3  1  0.500  0.500  0.000  1.0
  Ba  Ba4  1  0.038  0.538  0.717  1.0
  Ba  Ba5  1  0.178  0.038  0.717  1.0
  Ba  Ba6  1  0.538  0.678  0.717  1.0
  Ba  Ba7  1  0.822  0.962  0.283  1.0
  Ba  Ba8  1  0.462  0.322  0.283  1.0
  Ba  Ba9  1  0.322  0.822  0.283  1.0
  Sn  Sn10  1  0.750  0.750  0.500  1.0
  Sn  Sn11  1  0.250  0.250  0.500  1.0
  Sn  Sn12  1  0.614  0.114  0.000  1.0
  Sn  Sn13  1  0.886  0.614  0.000  1.0
  Sn  Sn14  1  0.114  0.386  0.000  1.0
  Sn  Sn15  1  0.386  0.886  0.000  1.0
[/CIF]
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