The structure described by BaAl2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(9), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(5), and one O(9) atom to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form corner-sharing AlO4 tetrahedra. In the third Al site, Al(3) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form corner-sharing AlO4 tetrahedra. In the fourth Al site, Al(4) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form corner-sharing AlO4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(1), and one Al(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(2), and one Al(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2) and one Al(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2) and one Al(4) atom. is represented by the CIF file [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.752
_cell_length_b   5.632
_cell_length_c   10.410
_cell_angle_alpha   78.045
_cell_angle_beta   30.813
_cell_angle_gamma   71.001
_symmetry_Int_Tables_number   1
_cell_volume   301.848
_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  0.262  0.236  0.237  1.0
  Ba  Ba1  1  0.015  0.987  0.983  1.0
  Al  Al2  1  0.902  0.864  0.759  1.0
  Al  Al3  1  0.473  0.761  0.864  1.0
  Al  Al4  1  0.490  0.775  0.346  1.0
  Al  Al5  1  0.391  0.345  0.772  1.0
  O  O6  1  0.165  0.908  0.598  1.0
  O  O7  1  0.331  0.600  0.902  1.0
  O  O8  1  0.650  0.921  0.083  1.0
  O  O9  1  0.340  0.085  0.924  1.0
  O  O10  1  0.822  0.071  0.670  1.0
  O  O11  1  0.433  0.668  0.072  1.0
  O  O12  1  0.586  0.811  0.420  1.0
  O  O13  1  0.192  0.417  0.800  1.0
  O  O14  1  0.990  0.578  0.617  1.0
  O  O15  1  0.815  0.621  0.579  1.0
  O  O16  1  0.631  0.434  0.263  1.0
  O  O17  1  0.677  0.252  0.432  1.0
[/CIF]
.
The structure described by BaAl2O6 crystallizes in the triclinic P1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(10), one O(2), one O(3), one O(4), one O(9), two equivalent O(5), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one O(1), one O(11), one O(12), one O(2), one O(3), one O(4), two equivalent O(7), and two equivalent O(8) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded to one O(1), one O(3), one O(5), and one O(9) atom to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form corner-sharing AlO4 tetrahedra. In the third Al site, Al(3) is bonded to one O(1), one O(11), one O(3), and one O(7) atom to form corner-sharing AlO4 tetrahedra. In the fourth Al site, Al(4) is bonded to one O(12), one O(2), one O(4), and one O(8) atom to form corner-sharing AlO4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(1), and one Al(3) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(2), and one Al(4) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(1), and one Al(3) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), one Al(2), and one Al(4) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(2) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(3) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(1) atom. In the tenth O site, O(10) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Ba(2) and one Al(3) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ba(2) and one Al(4) atom. is represented by the CIF file [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.752
_cell_length_b   5.632
_cell_length_c   10.410
_cell_angle_alpha   78.045
_cell_angle_beta   30.813
_cell_angle_gamma   71.001
_symmetry_Int_Tables_number   1
_cell_volume   301.848
_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  0.262  0.236  0.237  1.0
  Ba  Ba1  1  0.015  0.987  0.983  1.0
  Al  Al2  1  0.902  0.864  0.759  1.0
  Al  Al3  1  0.473  0.761  0.864  1.0
  Al  Al4  1  0.490  0.775  0.346  1.0
  Al  Al5  1  0.391  0.345  0.772  1.0
  O  O6  1  0.165  0.908  0.598  1.0
  O  O7  1  0.331  0.600  0.902  1.0
  O  O8  1  0.650  0.921  0.083  1.0
  O  O9  1  0.340  0.085  0.924  1.0
  O  O10  1  0.822  0.071  0.670  1.0
  O  O11  1  0.433  0.668  0.072  1.0
  O  O12  1  0.586  0.811  0.420  1.0
  O  O13  1  0.192  0.417  0.800  1.0
  O  O14  1  0.990  0.578  0.617  1.0
  O  O15  1  0.815  0.621  0.579  1.0
  O  O16  1  0.631  0.434  0.263  1.0
  O  O17  1  0.677  0.252  0.432  1.0
[/CIF]
.