The material structure described by BaAl2O6 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(6), and four 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), one O(3), and one O(5) atom to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing AlO4 tetrahedra. There are six 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(2) 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(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(2) and one Al(2) atom. is represented by the CIF card [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.632
_cell_length_b   5.632
_cell_length_c   10.752
_cell_angle_alpha   71.121
_cell_angle_beta   71.121
_cell_angle_gamma   76.195
_symmetry_Int_Tables_number   1
_cell_volume   301.850
_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  0.237  0.763  0.500  1.0
  Ba  Ba1  1  0.985  0.015  0.000  1.0
  Al  Al2  1  0.759  0.135  0.338  1.0
  Al  Al3  1  0.865  0.241  0.662  1.0
  Al  Al4  1  0.346  0.224  0.162  1.0
  Al  Al5  1  0.776  0.654  0.838  1.0
  O  O6  1  0.598  0.091  0.235  1.0
  O  O7  1  0.909  0.402  0.765  1.0
  O  O8  1  0.083  0.078  0.265  1.0
  O  O9  1  0.922  0.917  0.735  1.0
  O  O10  1  0.670  0.928  0.507  1.0
  O  O11  1  0.072  0.330  0.493  1.0
  O  O12  1  0.420  0.188  0.994  1.0
  O  O13  1  0.812  0.580  0.006  1.0
  O  O14  1  0.617  0.421  0.392  1.0
  O  O15  1  0.579  0.383  0.608  1.0
  O  O16  1  0.263  0.565  0.105  1.0
  O  O17  1  0.435  0.737  0.895  1.0
[/CIF]
.
The material structure described by BaAl2O6 crystallizes in the monoclinic C2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(5), and four equivalent O(3) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(6), and four 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), one O(3), and one O(5) atom to form corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form corner-sharing AlO4 tetrahedra. There are six 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(2) 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(1), and one Al(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to two equivalent Ba(2) and one Al(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(1) atom. In the sixth O site, O(6) is bonded in a distorted single-bond geometry to one Ba(2) and one Al(2) atom. is represented by the CIF card [CIF]
data_BaAl2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.632
_cell_length_b   5.632
_cell_length_c   10.752
_cell_angle_alpha   71.121
_cell_angle_beta   71.121
_cell_angle_gamma   76.195
_symmetry_Int_Tables_number   1
_cell_volume   301.850
_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  0.237  0.763  0.500  1.0
  Ba  Ba1  1  0.985  0.015  0.000  1.0
  Al  Al2  1  0.759  0.135  0.338  1.0
  Al  Al3  1  0.865  0.241  0.662  1.0
  Al  Al4  1  0.346  0.224  0.162  1.0
  Al  Al5  1  0.776  0.654  0.838  1.0
  O  O6  1  0.598  0.091  0.235  1.0
  O  O7  1  0.909  0.402  0.765  1.0
  O  O8  1  0.083  0.078  0.265  1.0
  O  O9  1  0.922  0.917  0.735  1.0
  O  O10  1  0.670  0.928  0.507  1.0
  O  O11  1  0.072  0.330  0.493  1.0
  O  O12  1  0.420  0.188  0.994  1.0
  O  O13  1  0.812  0.580  0.006  1.0
  O  O14  1  0.617  0.421  0.392  1.0
  O  O15  1  0.579  0.383  0.608  1.0
  O  O16  1  0.263  0.565  0.105  1.0
  O  O17  1  0.435  0.737  0.895  1.0
[/CIF]
.