The compound described by Ba5Al5Sn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 16-coordinate geometry to one Ba(1), three equivalent Ba(2), three equivalent Ba(3), three equivalent Al(1), three equivalent Al(2), and three equivalent Sn(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Al(2), six equivalent Al(1), and one Sn(1) atom. In the third Ba site, Ba(3) is bonded to six equivalent Ba(1), two equivalent Al(2), and three equivalent Sn(1) atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent Sn(1)Ba11 trigonal bipyramids, faces with three equivalent Sn(1)Ba11 trigonal bipyramids, and faces with six equivalent Ba(3)Ba6Al2Sn3 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one Ba(3), three equivalent Ba(1), three equivalent Ba(2), and three equivalent Al(1) atoms. Sn(1) is bonded to two equivalent Ba(2), three equivalent Ba(3), and six equivalent Ba(1) atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent Ba(3)Ba6Al2Sn3 trigonal bipyramids, faces with three equivalent Ba(3)Ba6Al2Sn3 trigonal bipyramids, and faces with six equivalent Sn(1)Ba11 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba5Al5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   6.078
_cell_length_c   11.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   360.841
_cell_formula_units_Z   1
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  0.667  0.333  0.800  1.0
  Ba  Ba1  1  0.667  0.333  0.200  1.0
  Ba  Ba2  1  0.000  0.000  0.672  1.0
  Ba  Ba3  1  0.000  0.000  0.328  1.0
  Ba  Ba4  1  0.333  0.667  0.000  1.0
  Al  Al5  1  0.978  0.489  0.500  1.0
  Al  Al6  1  0.333  0.667  0.674  1.0
  Al  Al7  1  0.511  0.489  0.500  1.0
  Al  Al8  1  0.511  0.022  0.500  1.0
  Al  Al9  1  0.333  0.667  0.326  1.0
  Sn  Sn10  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Ba5Al5Sn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 16-coordinate geometry to one Ba(1), three equivalent Ba(2), three equivalent Ba(3), three equivalent Al(1), three equivalent Al(2), and three equivalent Sn(1) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to three equivalent Ba(1), three equivalent Al(2), six equivalent Al(1), and one Sn(1) atom. In the third Ba site, Ba(3) is bonded to six equivalent Ba(1), two equivalent Al(2), and three equivalent Sn(1) atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent Sn(1)Ba11 trigonal bipyramids, faces with three equivalent Sn(1)Ba11 trigonal bipyramids, and faces with six equivalent Ba(3)Ba6Al2Sn3 trigonal bipyramids. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to two equivalent Ba(1), four equivalent Ba(2), two equivalent Al(1), and two equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one Ba(3), three equivalent Ba(1), three equivalent Ba(2), and three equivalent Al(1) atoms. Sn(1) is bonded to two equivalent Ba(2), three equivalent Ba(3), and six equivalent Ba(1) atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent Ba(3)Ba6Al2Sn3 trigonal bipyramids, faces with three equivalent Ba(3)Ba6Al2Sn3 trigonal bipyramids, and faces with six equivalent Sn(1)Ba11 trigonal bipyramids. is represented by the CIF card [CIF]
data_Ba5Al5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.078
_cell_length_b   6.078
_cell_length_c   11.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   360.841
_cell_formula_units_Z   1
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  0.667  0.333  0.800  1.0
  Ba  Ba1  1  0.667  0.333  0.200  1.0
  Ba  Ba2  1  0.000  0.000  0.672  1.0
  Ba  Ba3  1  0.000  0.000  0.328  1.0
  Ba  Ba4  1  0.333  0.667  0.000  1.0
  Al  Al5  1  0.978  0.489  0.500  1.0
  Al  Al6  1  0.333  0.667  0.674  1.0
  Al  Al7  1  0.511  0.489  0.500  1.0
  Al  Al8  1  0.511  0.022  0.500  1.0
  Al  Al9  1  0.333  0.667  0.326  1.0
  Sn  Sn10  1  0.000  0.000  0.000  1.0
[/CIF]
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