The material described by Ba2Sn is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Sn(1) atoms to form a mixture of corner and edge-sharing BaSn4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Ba(2) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.690
_cell_length_b   8.865
_cell_length_c   10.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   538.896
_cell_formula_units_Z   4
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  0.750  0.847  0.920  1.0
  Ba  Ba1  1  0.250  0.153  0.080  1.0
  Ba  Ba2  1  0.750  0.347  0.580  1.0
  Ba  Ba3  1  0.250  0.653  0.420  1.0
  Ba  Ba4  1  0.750  0.979  0.322  1.0
  Ba  Ba5  1  0.250  0.021  0.678  1.0
  Ba  Ba6  1  0.750  0.479  0.178  1.0
  Ba  Ba7  1  0.250  0.521  0.822  1.0
  Sn  Sn8  1  0.750  0.751  0.602  1.0
  Sn  Sn9  1  0.250  0.249  0.398  1.0
  Sn  Sn10  1  0.750  0.251  0.898  1.0
  Sn  Sn11  1  0.250  0.749  0.102  1.0
[/CIF]
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The material described by Ba2Sn is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to four equivalent Sn(1) atoms to form a mixture of corner and edge-sharing BaSn4 tetrahedra. In the second Ba site, Ba(2) is bonded in a 3-coordinate geometry to three equivalent Sn(1) atoms. Sn(1) is bonded in a 7-coordinate geometry to three equivalent Ba(2) and four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.690
_cell_length_b   8.865
_cell_length_c   10.684
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   538.896
_cell_formula_units_Z   4
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  0.750  0.847  0.920  1.0
  Ba  Ba1  1  0.250  0.153  0.080  1.0
  Ba  Ba2  1  0.750  0.347  0.580  1.0
  Ba  Ba3  1  0.250  0.653  0.420  1.0
  Ba  Ba4  1  0.750  0.979  0.322  1.0
  Ba  Ba5  1  0.250  0.021  0.678  1.0
  Ba  Ba6  1  0.750  0.479  0.178  1.0
  Ba  Ba7  1  0.250  0.521  0.822  1.0
  Sn  Sn8  1  0.750  0.751  0.602  1.0
  Sn  Sn9  1  0.250  0.249  0.398  1.0
  Sn  Sn10  1  0.750  0.251  0.898  1.0
  Sn  Sn11  1  0.250  0.749  0.102  1.0
[/CIF]
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