The compound described by BaLuFeCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Lu(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Fe(1) is bonded to one O(1) and four equivalent O(3) 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(1) and four equivalent O(2) atoms to form distorted 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 in a 6-coordinate geometry to four equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Lu(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to two equivalent Lu(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLu2Fe2 tetrahedra. is represented by the CIF file [CIF]
data_BaLuFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.855
_cell_length_b   3.855
_cell_length_c   7.950
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.164
_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  0.979  1.0
  Lu  Lu1  1  0.000  0.000  0.515  1.0
  Fe  Fe2  1  0.500  0.500  0.279  1.0
  Cu  Cu3  1  0.500  0.500  0.721  1.0
  O  O4  1  0.500  0.500  0.043  1.0
  O  O5  1  0.500  0.000  0.698  1.0
  O  O6  1  0.500  0.000  0.353  1.0
  O  O7  1  0.000  0.500  0.698  1.0
  O  O8  1  0.000  0.500  0.353  1.0
[/CIF]
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The compound described by BaLuFeCuO5 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Lu(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. Fe(1) is bonded to one O(1) and four equivalent O(3) 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(1) and four equivalent O(2) atoms to form distorted 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 in a 6-coordinate geometry to four equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Lu(1), and two equivalent Cu(1) atoms. In the third O site, O(3) is bonded to two equivalent Lu(1) and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing OLu2Fe2 tetrahedra. is represented by the CIF file [CIF]
data_BaLuFeCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.855
_cell_length_b   3.855
_cell_length_c   7.950
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.164
_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  0.979  1.0
  Lu  Lu1  1  0.000  0.000  0.515  1.0
  Fe  Fe2  1  0.500  0.500  0.279  1.0
  Cu  Cu3  1  0.500  0.500  0.721  1.0
  O  O4  1  0.500  0.500  0.043  1.0
  O  O5  1  0.500  0.000  0.698  1.0
  O  O6  1  0.500  0.000  0.353  1.0
  O  O7  1  0.000  0.500  0.698  1.0
  O  O8  1  0.000  0.500  0.353  1.0
[/CIF]
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