The material structure described by BaAl4O7 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(2), and four equivalent O(3) 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 corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Al(2) atoms. In the third O site, O(1) is bonded in a trigonal planar geometry to one Al(1) and two equivalent Al(2) atoms. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_BaAl4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.631
_cell_length_b   9.281
_cell_length_c   12.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   676.749
_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  0.874  0.549  0.750  1.0
  Ba  Ba1  1  0.626  0.049  0.250  1.0
  Ba  Ba2  1  0.374  0.951  0.750  1.0
  Ba  Ba3  1  0.126  0.451  0.250  1.0
  Al  Al4  1  0.322  0.664  0.574  1.0
  Al  Al5  1  0.322  0.664  0.926  1.0
  Al  Al6  1  0.178  0.164  0.426  1.0
  Al  Al7  1  0.178  0.164  0.074  1.0
  Al  Al8  1  0.822  0.836  0.574  1.0
  Al  Al9  1  0.822  0.836  0.926  1.0
  Al  Al10  1  0.678  0.336  0.426  1.0
  Al  Al11  1  0.678  0.336  0.074  1.0
  Al  Al12  1  0.129  0.816  0.373  1.0
  Al  Al13  1  0.129  0.816  0.127  1.0
  Al  Al14  1  0.371  0.316  0.627  1.0
  Al  Al15  1  0.371  0.316  0.873  1.0
  Al  Al16  1  0.629  0.684  0.373  1.0
  Al  Al17  1  0.629  0.684  0.127  1.0
  Al  Al18  1  0.871  0.184  0.627  1.0
  Al  Al19  1  0.871  0.184  0.873  1.0
  O  O20  1  0.837  0.809  0.436  1.0
  O  O21  1  0.837  0.809  0.064  1.0
  O  O22  1  0.663  0.309  0.564  1.0
  O  O23  1  0.663  0.309  0.936  1.0
  O  O24  1  0.337  0.691  0.436  1.0
  O  O25  1  0.337  0.691  0.064  1.0
  O  O26  1  0.163  0.191  0.564  1.0
  O  O27  1  0.163  0.191  0.936  1.0
  O  O28  1  0.259  0.489  0.616  1.0
  O  O29  1  0.259  0.489  0.884  1.0
  O  O30  1  0.241  0.989  0.384  1.0
  O  O31  1  0.241  0.989  0.116  1.0
  O  O32  1  0.093  0.774  0.624  1.0
  O  O33  1  0.093  0.774  0.876  1.0
  O  O34  1  0.407  0.274  0.376  1.0
  O  O35  1  0.407  0.274  0.124  1.0
  O  O36  1  0.593  0.726  0.624  1.0
  O  O37  1  0.593  0.726  0.876  1.0
  O  O38  1  0.907  0.226  0.376  1.0
  O  O39  1  0.907  0.226  0.124  1.0
  O  O40  1  0.741  0.511  0.384  1.0
  O  O41  1  0.741  0.511  0.116  1.0
  O  O42  1  0.759  0.011  0.616  1.0
  O  O43  1  0.759  0.011  0.884  1.0
  O  O44  1  0.561  0.751  0.250  1.0
  O  O45  1  0.939  0.251  0.750  1.0
  O  O46  1  0.061  0.749  0.250  1.0
  O  O47  1  0.439  0.249  0.750  1.0
[/CIF]
.
The material structure described by BaAl4O7 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(2), and four equivalent O(3) 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 corner-sharing AlO4 tetrahedra. In the second Al site, Al(2) is bonded to one O(2), one O(4), and two equivalent O(1) atoms to form corner-sharing AlO4 tetrahedra. There are four inequivalent O sites. In the first O site, O(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1) and two equivalent Al(1) atoms. In the second O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Al(2) atoms. In the third O site, O(1) is bonded in a trigonal planar geometry to one Al(1) and two equivalent Al(2) atoms. In the fourth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Al(1), and one Al(2) atom. is represented by the CIF card [CIF]
data_BaAl4O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.631
_cell_length_b   9.281
_cell_length_c   12.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   676.749
_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  0.874  0.549  0.750  1.0
  Ba  Ba1  1  0.626  0.049  0.250  1.0
  Ba  Ba2  1  0.374  0.951  0.750  1.0
  Ba  Ba3  1  0.126  0.451  0.250  1.0
  Al  Al4  1  0.322  0.664  0.574  1.0
  Al  Al5  1  0.322  0.664  0.926  1.0
  Al  Al6  1  0.178  0.164  0.426  1.0
  Al  Al7  1  0.178  0.164  0.074  1.0
  Al  Al8  1  0.822  0.836  0.574  1.0
  Al  Al9  1  0.822  0.836  0.926  1.0
  Al  Al10  1  0.678  0.336  0.426  1.0
  Al  Al11  1  0.678  0.336  0.074  1.0
  Al  Al12  1  0.129  0.816  0.373  1.0
  Al  Al13  1  0.129  0.816  0.127  1.0
  Al  Al14  1  0.371  0.316  0.627  1.0
  Al  Al15  1  0.371  0.316  0.873  1.0
  Al  Al16  1  0.629  0.684  0.373  1.0
  Al  Al17  1  0.629  0.684  0.127  1.0
  Al  Al18  1  0.871  0.184  0.627  1.0
  Al  Al19  1  0.871  0.184  0.873  1.0
  O  O20  1  0.837  0.809  0.436  1.0
  O  O21  1  0.837  0.809  0.064  1.0
  O  O22  1  0.663  0.309  0.564  1.0
  O  O23  1  0.663  0.309  0.936  1.0
  O  O24  1  0.337  0.691  0.436  1.0
  O  O25  1  0.337  0.691  0.064  1.0
  O  O26  1  0.163  0.191  0.564  1.0
  O  O27  1  0.163  0.191  0.936  1.0
  O  O28  1  0.259  0.489  0.616  1.0
  O  O29  1  0.259  0.489  0.884  1.0
  O  O30  1  0.241  0.989  0.384  1.0
  O  O31  1  0.241  0.989  0.116  1.0
  O  O32  1  0.093  0.774  0.624  1.0
  O  O33  1  0.093  0.774  0.876  1.0
  O  O34  1  0.407  0.274  0.376  1.0
  O  O35  1  0.407  0.274  0.124  1.0
  O  O36  1  0.593  0.726  0.624  1.0
  O  O37  1  0.593  0.726  0.876  1.0
  O  O38  1  0.907  0.226  0.376  1.0
  O  O39  1  0.907  0.226  0.124  1.0
  O  O40  1  0.741  0.511  0.384  1.0
  O  O41  1  0.741  0.511  0.116  1.0
  O  O42  1  0.759  0.011  0.616  1.0
  O  O43  1  0.759  0.011  0.884  1.0
  O  O44  1  0.561  0.751  0.250  1.0
  O  O45  1  0.939  0.251  0.750  1.0
  O  O46  1  0.061  0.749  0.250  1.0
  O  O47  1  0.439  0.249  0.750  1.0
[/CIF]
.