The material described by BaFeCuAlO5 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. Fe(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. 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 to two equivalent Fe(1) and two equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing OAl2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 6-coordinate 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 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_BaAlFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.729
_cell_length_b   3.729
_cell_length_c   8.157
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.398
_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  0.028  1.0
  Al  Al1  1  0.000  0.000  0.475  1.0
  Fe  Fe2  1  0.500  0.500  0.691  1.0
  Cu  Cu3  1  0.500  0.500  0.280  1.0
  O  O4  1  0.000  0.500  0.601  1.0
  O  O5  1  0.500  0.000  0.601  1.0
  O  O6  1  0.000  0.500  0.296  1.0
  O  O7  1  0.500  0.000  0.296  1.0
  O  O8  1  0.500  0.500  0.920  1.0
[/CIF]
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The material described by BaFeCuAlO5 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. Fe(1) is bonded in a 5-coordinate geometry to one O(3) and four equivalent O(1) atoms. 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 to two equivalent Fe(1) and two equivalent Al(1) atoms to form a mixture of distorted corner and edge-sharing OAl2Fe2 tetrahedra. In the second O site, O(2) is bonded in a 6-coordinate 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 5-coordinate geometry to four equivalent Ba(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_BaAlFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.729
_cell_length_b   3.729
_cell_length_c   8.157
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.398
_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  0.028  1.0
  Al  Al1  1  0.000  0.000  0.475  1.0
  Fe  Fe2  1  0.500  0.500  0.691  1.0
  Cu  Cu3  1  0.500  0.500  0.280  1.0
  O  O4  1  0.000  0.500  0.601  1.0
  O  O5  1  0.500  0.000  0.601  1.0
  O  O6  1  0.000  0.500  0.296  1.0
  O  O7  1  0.500  0.000  0.296  1.0
  O  O8  1  0.500  0.500  0.920  1.0
[/CIF]
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