The crystal structure described by BaAl2O8 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(5), one O(7), one O(8), two equivalent O(2), 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(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted edge-sharing AlO6 octahedra. In the second Al site, Al(2) is bonded to one O(1), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form edge-sharing AlO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1) and one Al(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Al(1) 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 3-coordinate geometry to two equivalent Ba(1) and one Al(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ba(1), one Al(1), and one Al(2) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(2) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Ba(1), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.692
_cell_length_b   6.927
_cell_length_c   9.546
_cell_angle_alpha   100.448
_cell_angle_beta   95.321
_cell_angle_gamma   105.211
_symmetry_Int_Tables_number   1
_cell_volume   353.242
_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  0.972  0.699  0.841  1.0
  Ba  Ba1  1  0.028  0.301  0.159  1.0
  Al  Al2  1  0.622  0.126  0.772  1.0
  Al  Al3  1  0.378  0.874  0.228  1.0
  Al  Al4  1  0.684  0.161  0.460  1.0
  Al  Al5  1  0.316  0.839  0.540  1.0
  O  O6  1  0.009  0.278  0.441  1.0
  O  O7  1  0.991  0.722  0.559  1.0
  O  O8  1  0.977  0.291  0.825  1.0
  O  O9  1  0.023  0.709  0.175  1.0
  O  O10  1  0.668  0.318  0.942  1.0
  O  O11  1  0.332  0.682  0.058  1.0
  O  O12  1  0.764  0.018  0.905  1.0
  O  O13  1  0.236  0.982  0.095  1.0
  O  O14  1  0.669  0.305  0.646  1.0
  O  O15  1  0.331  0.695  0.354  1.0
  O  O16  1  0.667  0.978  0.589  1.0
  O  O17  1  0.333  0.022  0.411  1.0
  O  O18  1  0.669  0.341  0.338  1.0
  O  O19  1  0.331  0.659  0.662  1.0
  O  O20  1  0.706  0.019  0.274  1.0
  O  O21  1  0.294  0.981  0.726  1.0
[/CIF]
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The crystal structure described by BaAl2O8 crystallizes in the triclinic P-1 space group. Ba(1) is bonded in a 10-coordinate geometry to one O(1), one O(5), one O(7), one O(8), two equivalent O(2), 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(2), one O(3), one O(4), one O(5), one O(6), and one O(8) atom to form distorted edge-sharing AlO6 octahedra. In the second Al site, Al(2) is bonded to one O(1), one O(5), one O(7), one O(8), and two equivalent O(6) atoms to form edge-sharing AlO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted water-like geometry to one Ba(1) and one Al(2) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to two equivalent Ba(1) and one Al(1) 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 3-coordinate geometry to two equivalent Ba(1) and one Al(1) atom. In the fifth O site, O(5) is bonded in a distorted water-like geometry to one Ba(1), one Al(1), and one Al(2) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Al(1) and two equivalent Al(2) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ba(1) and one Al(2) atom. In the eighth O site, O(8) is bonded in a distorted L-shaped geometry to one Ba(1), one Al(1), and one Al(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaAl2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.692
_cell_length_b   6.927
_cell_length_c   9.546
_cell_angle_alpha   100.448
_cell_angle_beta   95.321
_cell_angle_gamma   105.211
_symmetry_Int_Tables_number   1
_cell_volume   353.242
_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  0.972  0.699  0.841  1.0
  Ba  Ba1  1  0.028  0.301  0.159  1.0
  Al  Al2  1  0.622  0.126  0.772  1.0
  Al  Al3  1  0.378  0.874  0.228  1.0
  Al  Al4  1  0.684  0.161  0.460  1.0
  Al  Al5  1  0.316  0.839  0.540  1.0
  O  O6  1  0.009  0.278  0.441  1.0
  O  O7  1  0.991  0.722  0.559  1.0
  O  O8  1  0.977  0.291  0.825  1.0
  O  O9  1  0.023  0.709  0.175  1.0
  O  O10  1  0.668  0.318  0.942  1.0
  O  O11  1  0.332  0.682  0.058  1.0
  O  O12  1  0.764  0.018  0.905  1.0
  O  O13  1  0.236  0.982  0.095  1.0
  O  O14  1  0.669  0.305  0.646  1.0
  O  O15  1  0.331  0.695  0.354  1.0
  O  O16  1  0.667  0.978  0.589  1.0
  O  O17  1  0.333  0.022  0.411  1.0
  O  O18  1  0.669  0.341  0.338  1.0
  O  O19  1  0.331  0.659  0.662  1.0
  O  O20  1  0.706  0.019  0.274  1.0
  O  O21  1  0.294  0.981  0.726  1.0
[/CIF]
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