The compound described by BaTiCuAlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Ti(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing TiO5 square pyramids. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. 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 Ti(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_BaTiAlCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.835
_cell_length_b   3.835
_cell_length_c   7.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.874
_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  0.006  1.0
  Ti  Ti1  1  0.500  0.500  0.685  1.0
  Al  Al2  1  0.000  0.000  0.437  1.0
  Cu  Cu3  1  0.500  0.500  0.274  1.0
  O  O4  1  0.000  0.500  0.630  1.0
  O  O5  1  0.500  0.000  0.630  1.0
  O  O6  1  0.000  0.500  0.303  1.0
  O  O7  1  0.500  0.000  0.303  1.0
  O  O8  1  0.500  0.500  0.922  1.0
[/CIF]
.
The compound described by BaTiCuAlO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. Ti(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted corner-sharing TiO5 square pyramids. Cu(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. 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 Ti(1) and two equivalent Al(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent Ba(1), two equivalent Cu(1), and two equivalent Al(1) atoms. In the third O site, O(3) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one Ti(1) atom. is represented by the CIF card [CIF]
data_BaTiAlCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.835
_cell_length_b   3.835
_cell_length_c   7.744
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.874
_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  0.006  1.0
  Ti  Ti1  1  0.500  0.500  0.685  1.0
  Al  Al2  1  0.000  0.000  0.437  1.0
  Cu  Cu3  1  0.500  0.500  0.274  1.0
  O  O4  1  0.000  0.500  0.630  1.0
  O  O5  1  0.500  0.000  0.630  1.0
  O  O6  1  0.000  0.500  0.303  1.0
  O  O7  1  0.500  0.000  0.303  1.0
  O  O8  1  0.500  0.500  0.922  1.0
[/CIF]
.