The structure described by Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to four equivalent Al(2) and six equivalent Al(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Al(1) and six equivalent Al(3) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to six equivalent Al(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to three equivalent Al(3) and four equivalent Al(1) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted q6 geometry to three equivalent Ba(2), four equivalent Ba(4), and three equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to three equivalent Ba(3), four equivalent Ba(1), and three equivalent Al(3) atoms. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), one Al(1), one Al(2), and two equivalent Al(3) atoms. is represented by the CIF file [CIF]
data_Ba7Al10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.067
_cell_length_b   6.067
_cell_length_c   16.889
_cell_angle_alpha   79.652
_cell_angle_beta   79.652
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   526.670
_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  0.129  0.129  0.612  1.0
  Ba  Ba1  1  0.871  0.871  0.388  1.0
  Ba  Ba2  1  0.053  0.053  0.841  1.0
  Ba  Ba3  1  0.947  0.947  0.159  1.0
  Ba  Ba4  1  0.500  0.500  0.500  1.0
  Ba  Ba5  1  0.360  0.360  0.920  1.0
  Ba  Ba6  1  0.640  0.640  0.080  1.0
  Al  Al7  1  0.283  0.283  0.151  1.0
  Al  Al8  1  0.717  0.717  0.849  1.0
  Al  Al9  1  0.202  0.202  0.395  1.0
  Al  Al10  1  0.798  0.798  0.605  1.0
  Al  Al11  1  0.108  0.583  0.726  1.0
  Al  Al12  1  0.583  0.583  0.726  1.0
  Al  Al13  1  0.583  0.108  0.726  1.0
  Al  Al14  1  0.892  0.417  0.274  1.0
  Al  Al15  1  0.417  0.417  0.274  1.0
  Al  Al16  1  0.417  0.892  0.274  1.0
[/CIF]
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The structure described by Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to four equivalent Al(2) and six equivalent Al(3) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to three equivalent Al(1) and six equivalent Al(3) atoms. In the third Ba site, Ba(3) is bonded in a 6-coordinate geometry to six equivalent Al(2) atoms. In the fourth Ba site, Ba(4) is bonded in a 7-coordinate geometry to three equivalent Al(3) and four equivalent Al(1) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted q6 geometry to three equivalent Ba(2), four equivalent Ba(4), and three equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to three equivalent Ba(3), four equivalent Ba(1), and three equivalent Al(3) atoms. In the third Al site, Al(3) is bonded in a 9-coordinate geometry to one Ba(4), two equivalent Ba(1), two equivalent Ba(2), one Al(1), one Al(2), and two equivalent Al(3) atoms. is represented by the CIF file [CIF]
data_Ba7Al10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.067
_cell_length_b   6.067
_cell_length_c   16.889
_cell_angle_alpha   79.652
_cell_angle_beta   79.652
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   526.670
_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  0.129  0.129  0.612  1.0
  Ba  Ba1  1  0.871  0.871  0.388  1.0
  Ba  Ba2  1  0.053  0.053  0.841  1.0
  Ba  Ba3  1  0.947  0.947  0.159  1.0
  Ba  Ba4  1  0.500  0.500  0.500  1.0
  Ba  Ba5  1  0.360  0.360  0.920  1.0
  Ba  Ba6  1  0.640  0.640  0.080  1.0
  Al  Al7  1  0.283  0.283  0.151  1.0
  Al  Al8  1  0.717  0.717  0.849  1.0
  Al  Al9  1  0.202  0.202  0.395  1.0
  Al  Al10  1  0.798  0.798  0.605  1.0
  Al  Al11  1  0.108  0.583  0.726  1.0
  Al  Al12  1  0.583  0.583  0.726  1.0
  Al  Al13  1  0.583  0.108  0.726  1.0
  Al  Al14  1  0.892  0.417  0.274  1.0
  Al  Al15  1  0.417  0.417  0.274  1.0
  Al  Al16  1  0.417  0.892  0.274  1.0
[/CIF]
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