The material structure described by BaAl2O6 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.861
_cell_length_b   9.620
_cell_length_c   5.583
_cell_angle_alpha   75.732
_cell_angle_beta   70.990
_cell_angle_gamma   33.278
_symmetry_Int_Tables_number   1
_cell_volume   274.404
_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  0.726  0.274  0.274  1.0
  Ba  Ba1  1  0.976  0.524  0.524  1.0
  Al  Al2  1  0.494  0.655  0.749  1.0
  Al  Al3  1  0.101  0.749  0.655  1.0
  Al  Al4  1  0.595  0.756  0.149  1.0
  Al  Al5  1  0.501  0.149  0.756  1.0
  O  O6  1  0.638  0.607  0.943  1.0
  O  O7  1  0.812  0.943  0.607  1.0
  O  O8  1  0.643  0.612  0.438  1.0
  O  O9  1  0.307  0.438  0.612  1.0
  O  O10  1  0.555  0.416  0.827  1.0
  O  O11  1  0.201  0.827  0.416  1.0
  O  O12  1  0.834  0.695  0.049  1.0
  O  O13  1  0.423  0.049  0.695  1.0
  O  O14  1  0.139  0.940  0.817  1.0
  O  O15  1  0.104  0.817  0.940  1.0
  O  O16  1  0.310  0.111  0.146  1.0
  O  O17  1  0.433  0.146  0.111  1.0
[/CIF]
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The material structure described by BaAl2O6 crystallizes in the orthorhombic Fdd2 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(3), four equivalent O(1), and four equivalent O(2) atoms. Al(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(1) atom. In the second O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the third O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. is represented by the CIF file [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.861
_cell_length_b   9.620
_cell_length_c   5.583
_cell_angle_alpha   75.732
_cell_angle_beta   70.990
_cell_angle_gamma   33.278
_symmetry_Int_Tables_number   1
_cell_volume   274.404
_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  0.726  0.274  0.274  1.0
  Ba  Ba1  1  0.976  0.524  0.524  1.0
  Al  Al2  1  0.494  0.655  0.749  1.0
  Al  Al3  1  0.101  0.749  0.655  1.0
  Al  Al4  1  0.595  0.756  0.149  1.0
  Al  Al5  1  0.501  0.149  0.756  1.0
  O  O6  1  0.638  0.607  0.943  1.0
  O  O7  1  0.812  0.943  0.607  1.0
  O  O8  1  0.643  0.612  0.438  1.0
  O  O9  1  0.307  0.438  0.612  1.0
  O  O10  1  0.555  0.416  0.827  1.0
  O  O11  1  0.201  0.827  0.416  1.0
  O  O12  1  0.834  0.695  0.049  1.0
  O  O13  1  0.423  0.049  0.695  1.0
  O  O14  1  0.139  0.940  0.817  1.0
  O  O15  1  0.104  0.817  0.940  1.0
  O  O16  1  0.310  0.111  0.146  1.0
  O  O17  1  0.433  0.146  0.111  1.0
[/CIF]
.