The compound described by YBaCo2O5 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(3), four equivalent O(2), and four equivalent O(4) 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 Co(1)O5 square pyramids, and faces with four equivalent Co(2)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO5 square pyramids that share corners with two equivalent Co(1)O5 square pyramids, corners with three equivalent Co(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Co site, Co(2) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent Co(1)O5 square pyramids, corners with two equivalent Co(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are four 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), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Co(1), and one Co(2) atom to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaYCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   3.948
_cell_length_c   7.584
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.641
_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  0.000  1.0
  Co  Co1  1  0.500  0.500  0.740  1.0
  Co  Co2  1  0.500  0.500  0.260  1.0
  O  O3  1  0.500  0.000  0.687  1.0
  O  O4  1  0.000  0.500  0.687  1.0
  O  O5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.500  0.000  0.313  1.0
  O  O7  1  0.000  0.500  0.313  1.0
  Y  Y8  1  0.000  0.000  0.500  1.0
[/CIF]
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The compound described by YBaCo2O5 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded to two equivalent O(1), two equivalent O(3), four equivalent O(2), and four equivalent O(4) 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 Co(1)O5 square pyramids, and faces with four equivalent Co(2)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to two equivalent O(1), two equivalent O(3), and four equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO5 square pyramids that share corners with two equivalent Co(1)O5 square pyramids, corners with three equivalent Co(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the second Co site, Co(2) is bonded to one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent Co(1)O5 square pyramids, corners with two equivalent Co(2)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are four 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), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), one Co(1), and one Co(2) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(2) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Co(1), and one Co(2) atom to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_BaYCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   3.948
_cell_length_c   7.584
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.641
_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  0.000  1.0
  Co  Co1  1  0.500  0.500  0.740  1.0
  Co  Co2  1  0.500  0.500  0.260  1.0
  O  O3  1  0.500  0.000  0.687  1.0
  O  O4  1  0.000  0.500  0.687  1.0
  O  O5  1  0.500  0.500  1.000  1.0
  O  O6  1  0.500  0.000  0.313  1.0
  O  O7  1  0.000  0.500  0.313  1.0
  Y  Y8  1  0.000  0.000  0.500  1.0
[/CIF]
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