The material structure described by YBaCuCoO5 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Co(1)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Co(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted CoO5 trigonal bipyramids that share corners with five equivalent Cu(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form CuO5 square pyramids that share corners with five equivalent Co(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Co(1), and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Co(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF file [CIF]
data_BaYCoCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.511
_cell_length_b   5.511
_cell_length_c   7.638
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.958
_cell_formula_units_Z   2
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  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.000  0.500  0.749  1.0
  Co  Co5  1  0.500  0.000  0.251  1.0
  Cu  Cu6  1  0.500  0.000  0.713  1.0
  Cu  Cu7  1  0.000  0.500  0.287  1.0
  O  O8  1  0.248  0.252  0.687  1.0
  O  O9  1  0.752  0.748  0.687  1.0
  O  O10  1  0.248  0.748  0.687  1.0
  O  O11  1  0.752  0.252  0.687  1.0
  O  O12  1  0.252  0.248  0.313  1.0
  O  O13  1  0.748  0.752  0.313  1.0
  O  O14  1  0.252  0.752  0.313  1.0
  O  O15  1  0.748  0.248  0.313  1.0
  O  O16  1  0.500  0.000  0.015  1.0
  O  O17  1  0.000  0.500  0.985  1.0
[/CIF]
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The material structure described by YBaCuCoO5 crystallizes in the tetragonal P4/nmm space group. Ba(1) is bonded to four equivalent O(2) and eight equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Cu(1)O5 square pyramids, and faces with four equivalent Co(1)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to eight equivalent O(1) atoms. Co(1) is bonded to one O(2) and four equivalent O(1) atoms to form distorted CoO5 trigonal bipyramids that share corners with five equivalent Cu(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. Cu(1) is bonded to one O(2) and four equivalent O(1) atoms to form CuO5 square pyramids that share corners with five equivalent Co(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Co(1), and one Cu(1) atom. In the second O site, O(2) is bonded to four equivalent Ba(1), one Co(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing OBa4CoCu octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF file [CIF]
data_BaYCoCuO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.511
_cell_length_b   5.511
_cell_length_c   7.638
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   231.958
_cell_formula_units_Z   2
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  0.000  1.0
  Ba  Ba1  1  0.500  0.500  0.000  1.0
  Y  Y2  1  0.000  0.000  0.500  1.0
  Y  Y3  1  0.500  0.500  0.500  1.0
  Co  Co4  1  0.000  0.500  0.749  1.0
  Co  Co5  1  0.500  0.000  0.251  1.0
  Cu  Cu6  1  0.500  0.000  0.713  1.0
  Cu  Cu7  1  0.000  0.500  0.287  1.0
  O  O8  1  0.248  0.252  0.687  1.0
  O  O9  1  0.752  0.748  0.687  1.0
  O  O10  1  0.248  0.748  0.687  1.0
  O  O11  1  0.752  0.252  0.687  1.0
  O  O12  1  0.252  0.248  0.313  1.0
  O  O13  1  0.748  0.752  0.313  1.0
  O  O14  1  0.252  0.752  0.313  1.0
  O  O15  1  0.748  0.248  0.313  1.0
  O  O16  1  0.500  0.000  0.015  1.0
  O  O17  1  0.000  0.500  0.985  1.0
[/CIF]
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