The structure described by YBaCuFeO5 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. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Fe(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and  a cornercorner with one Fe(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Fe(1) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(1)Y2Fe2 tetrahedra, and edges with four equivalent O(1)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(1) atom to form distorted OBa4FeCu octahedra that share corners with four equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(1)Y2Fe2 tetrahedra, and edges with four equivalent O(3)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles are 19°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   3.899
_cell_length_c   7.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.813
_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  0.998  1.0
  Y  Y1  1  0.500  0.500  0.464  1.0
  Fe  Fe2  1  0.000  0.000  0.705  1.0
  Cu  Cu3  1  0.000  0.000  0.255  1.0
  O  O4  1  0.500  0.000  0.636  1.0
  O  O5  1  0.000  0.500  0.636  1.0
  O  O6  1  0.500  0.000  0.277  1.0
  O  O7  1  0.000  0.500  0.277  1.0
  O  O8  1  0.000  0.000  0.940  1.0
[/CIF]
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The structure described by YBaCuFeO5 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. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Fe(1) is bonded to one O(3) and four equivalent O(1) atoms to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Cu(1)O5 square pyramid and corners with four equivalent Fe(1)O5 trigonal bipyramids. Cu(1) is bonded to one O(3) and four equivalent O(2) atoms to form CuO5 square pyramids that share corners with four equivalent Cu(1)O5 square pyramids and  a cornercorner with one Fe(1)O5 trigonal bipyramid. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Y(1) and two equivalent Fe(1) atoms to form distorted OY2Fe2 tetrahedra that share corners with two equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(1)Y2Fe2 tetrahedra, and edges with four equivalent O(1)Y2Fe2 tetrahedra. The corner-sharing octahedral tilt angles are 74°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to four equivalent Ba(1), one Fe(1), and one Cu(1) atom to form distorted OBa4FeCu octahedra that share corners with four equivalent O(3)Ba4FeCu octahedra, corners with four equivalent O(1)Y2Fe2 tetrahedra, and edges with four equivalent O(3)Ba4FeCu octahedra. The corner-sharing octahedral tilt angles are 19°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.899
_cell_length_b   3.899
_cell_length_c   7.945
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   120.813
_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  0.998  1.0
  Y  Y1  1  0.500  0.500  0.464  1.0
  Fe  Fe2  1  0.000  0.000  0.705  1.0
  Cu  Cu3  1  0.000  0.000  0.255  1.0
  O  O4  1  0.500  0.000  0.636  1.0
  O  O5  1  0.000  0.500  0.636  1.0
  O  O6  1  0.500  0.000  0.277  1.0
  O  O7  1  0.000  0.500  0.277  1.0
  O  O8  1  0.000  0.000  0.940  1.0
[/CIF]
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