The crystal structure described by BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share  a cornercorner with one Al(2)O5 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(4), one O(6), and two equivalent O(5) atoms to form AlO5 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Al(2)O5 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Al(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Al(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.539
_cell_length_b   9.831
_cell_length_c   10.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   598.043
_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  0.622  0.958  0.333  1.0
  Ba  Ba1  1  0.378  0.042  0.833  1.0
  Ba  Ba2  1  0.878  0.458  0.833  1.0
  Ba  Ba3  1  0.122  0.542  0.333  1.0
  Al  Al4  1  0.611  0.657  0.151  1.0
  Al  Al5  1  0.389  0.343  0.651  1.0
  Al  Al6  1  0.889  0.157  0.651  1.0
  Al  Al7  1  0.111  0.843  0.151  1.0
  Al  Al8  1  0.676  0.329  0.185  1.0
  Al  Al9  1  0.324  0.671  0.685  1.0
  Al  Al10  1  0.824  0.829  0.685  1.0
  Al  Al11  1  0.176  0.171  0.185  1.0
  O  O12  1  0.610  0.497  0.224  1.0
  O  O13  1  0.390  0.503  0.724  1.0
  O  O14  1  0.890  0.997  0.724  1.0
  O  O15  1  0.110  0.003  0.224  1.0
  O  O16  1  0.620  0.602  0.996  1.0
  O  O17  1  0.380  0.398  0.496  1.0
  O  O18  1  0.880  0.102  0.496  1.0
  O  O19  1  0.120  0.898  0.996  1.0
  O  O20  1  0.356  0.746  0.201  1.0
  O  O21  1  0.644  0.254  0.701  1.0
  O  O22  1  0.144  0.246  0.701  1.0
  O  O23  1  0.856  0.754  0.201  1.0
  O  O24  1  0.591  0.113  0.081  1.0
  O  O25  1  0.409  0.887  0.581  1.0
  O  O26  1  0.909  0.613  0.581  1.0
  O  O27  1  0.091  0.387  0.081  1.0
  O  O28  1  0.462  0.215  0.250  1.0
  O  O29  1  0.538  0.785  0.750  1.0
  O  O30  1  0.038  0.715  0.750  1.0
  O  O31  1  0.962  0.285  0.250  1.0
  O  O32  1  0.796  0.811  0.521  1.0
  O  O33  1  0.204  0.189  0.021  1.0
  O  O34  1  0.704  0.311  0.021  1.0
  O  O35  1  0.296  0.689  0.521  1.0
[/CIF]
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The crystal structure described by BaAl2O6 crystallizes in the orthorhombic Pna2_1 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form AlO4 tetrahedra that share  a cornercorner with one Al(2)O5 tetrahedra and corners with two equivalent Al(1)O4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(4), one O(6), and two equivalent O(5) atoms to form AlO5 tetrahedra that share  a cornercorner with one Al(1)O4 tetrahedra and corners with two equivalent Al(2)O5 tetrahedra. There are six inequivalent O sites. In the first O site, O(6) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the second O site, O(1) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Al(1), and one Al(2) atom. In the third O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and one Al(1) atom. In the fourth O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the fifth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Al(2) atom. In the sixth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Al(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.539
_cell_length_b   9.831
_cell_length_c   10.983
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   598.043
_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  0.622  0.958  0.333  1.0
  Ba  Ba1  1  0.378  0.042  0.833  1.0
  Ba  Ba2  1  0.878  0.458  0.833  1.0
  Ba  Ba3  1  0.122  0.542  0.333  1.0
  Al  Al4  1  0.611  0.657  0.151  1.0
  Al  Al5  1  0.389  0.343  0.651  1.0
  Al  Al6  1  0.889  0.157  0.651  1.0
  Al  Al7  1  0.111  0.843  0.151  1.0
  Al  Al8  1  0.676  0.329  0.185  1.0
  Al  Al9  1  0.324  0.671  0.685  1.0
  Al  Al10  1  0.824  0.829  0.685  1.0
  Al  Al11  1  0.176  0.171  0.185  1.0
  O  O12  1  0.610  0.497  0.224  1.0
  O  O13  1  0.390  0.503  0.724  1.0
  O  O14  1  0.890  0.997  0.724  1.0
  O  O15  1  0.110  0.003  0.224  1.0
  O  O16  1  0.620  0.602  0.996  1.0
  O  O17  1  0.380  0.398  0.496  1.0
  O  O18  1  0.880  0.102  0.496  1.0
  O  O19  1  0.120  0.898  0.996  1.0
  O  O20  1  0.356  0.746  0.201  1.0
  O  O21  1  0.644  0.254  0.701  1.0
  O  O22  1  0.144  0.246  0.701  1.0
  O  O23  1  0.856  0.754  0.201  1.0
  O  O24  1  0.591  0.113  0.081  1.0
  O  O25  1  0.409  0.887  0.581  1.0
  O  O26  1  0.909  0.613  0.581  1.0
  O  O27  1  0.091  0.387  0.081  1.0
  O  O28  1  0.462  0.215  0.250  1.0
  O  O29  1  0.538  0.785  0.750  1.0
  O  O30  1  0.038  0.715  0.750  1.0
  O  O31  1  0.962  0.285  0.250  1.0
  O  O32  1  0.796  0.811  0.521  1.0
  O  O33  1  0.204  0.189  0.021  1.0
  O  O34  1  0.704  0.311  0.021  1.0
  O  O35  1  0.296  0.689  0.521  1.0
[/CIF]
.