The material structure described by BaCu2AlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. In the second Cu site, Cu(2) is bonded to one O(3) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF file [CIF]
data_BaAlCu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.710
_cell_length_b   3.710
_cell_length_c   7.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   106.598
_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  0.500  0.500  0.979  1.0
  Al  Al1  1  0.500  0.500  0.470  1.0
  Cu  Cu2  1  0.000  0.000  0.688  1.0
  Cu  Cu3  1  0.000  0.000  0.246  1.0
  O  O4  1  0.500  0.000  0.617  1.0
  O  O5  1  0.000  0.500  0.617  1.0
  O  O6  1  0.500  0.000  0.306  1.0
  O  O7  1  0.000  0.500  0.306  1.0
  O  O8  1  0.000  0.000  0.960  1.0
[/CIF]
.
The material structure described by BaCu2AlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. In the second Cu site, Cu(2) is bonded to one O(3) and four equivalent O(2) atoms to form distorted corner-sharing CuO5 trigonal bipyramids. Al(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Cu(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Cu(2) and two equivalent Al(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form a mixture of corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF file [CIF]
data_BaAlCu2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.710
_cell_length_b   3.710
_cell_length_c   7.743
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   106.598
_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  0.500  0.500  0.979  1.0
  Al  Al1  1  0.500  0.500  0.470  1.0
  Cu  Cu2  1  0.000  0.000  0.688  1.0
  Cu  Cu3  1  0.000  0.000  0.246  1.0
  O  O4  1  0.500  0.000  0.617  1.0
  O  O5  1  0.000  0.500  0.617  1.0
  O  O6  1  0.500  0.000  0.306  1.0
  O  O7  1  0.000  0.500  0.306  1.0
  O  O8  1  0.000  0.000  0.960  1.0
[/CIF]
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