The crystal structure described by BaAl2B2O7 crystallizes in the trigonal R32 space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_BaAl2B2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.809
_cell_length_b   8.809
_cell_length_c   8.809
_cell_angle_alpha   33.341
_cell_angle_beta   33.341
_cell_angle_gamma   33.341
_symmetry_Int_Tables_number   1
_cell_volume   183.869
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.568  0.568  0.568  1.0
  Al  Al2  1  0.432  0.432  0.432  1.0
  B  B3  1  0.738  0.738  0.738  1.0
  B  B4  1  0.262  0.262  0.262  1.0
  O  O5  1  0.959  0.484  0.352  1.0
  O  O6  1  0.484  0.352  0.959  1.0
  O  O7  1  0.352  0.959  0.484  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.516  0.041  0.648  1.0
  O  O10  1  0.041  0.648  0.516  1.0
  O  O11  1  0.648  0.516  0.041  1.0
[/CIF]
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The crystal structure described by BaAl2B2O7 crystallizes in the trigonal R32 space group. Ba(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Al(1) is bonded to one O(2) and three equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ba(1), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a linear geometry to two equivalent Al(1) atoms. is represented by the CIF card [CIF]
data_BaAl2B2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.809
_cell_length_b   8.809
_cell_length_c   8.809
_cell_angle_alpha   33.341
_cell_angle_beta   33.341
_cell_angle_gamma   33.341
_symmetry_Int_Tables_number   1
_cell_volume   183.869
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Al  Al1  1  0.568  0.568  0.568  1.0
  Al  Al2  1  0.432  0.432  0.432  1.0
  B  B3  1  0.738  0.738  0.738  1.0
  B  B4  1  0.262  0.262  0.262  1.0
  O  O5  1  0.959  0.484  0.352  1.0
  O  O6  1  0.484  0.352  0.959  1.0
  O  O7  1  0.352  0.959  0.484  1.0
  O  O8  1  0.500  0.500  0.500  1.0
  O  O9  1  0.516  0.041  0.648  1.0
  O  O10  1  0.041  0.648  0.516  1.0
  O  O11  1  0.648  0.516  0.041  1.0
[/CIF]
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