The material structure described by YBaCo2O5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded to one O(2), one O(3), one O(6), one O(7), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Co(2)O5 square pyramids, faces with two equivalent Co(1)O5 trigonal bipyramids, faces with two equivalent Co(3)O5 trigonal bipyramids, and faces with two equivalent Co(4)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(6), one O(7), two equivalent O(1), and two equivalent O(5) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(8), two equivalent O(5), and two equivalent O(6) atoms to form CoO5 trigonal bipyramids that share corners with two equivalent Co(2)O5 square pyramids,  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(1)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(5) atoms to form CoO5 square pyramids that share corners with two equivalent Co(2)O5 square pyramids,  a cornercorner with one Co(4)O5 trigonal bipyramid, corners with two equivalent Co(1)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the third Co site, Co(3) is bonded to one O(8), two equivalent O(1), and two equivalent O(7) atoms to form CoO5 trigonal bipyramids that share  a cornercorner with one Co(1)O5 trigonal bipyramid, corners with two equivalent Co(3)O5 trigonal bipyramids, corners with two equivalent Co(4)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the fourth Co site, Co(4) is bonded to one O(4), two equivalent O(1), and two equivalent O(3) atoms to form CoO5 trigonal bipyramids that share  a cornercorner with one Co(2)O5 square pyramid, corners with two equivalent Co(3)O5 trigonal bipyramids, corners with two equivalent Co(4)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are eight 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(3), and one Co(4) atom. 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 Co(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(4) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Co(2), and one Co(4) atom to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) 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 sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(3) atoms. In the eighth O site, O(8) is bonded to four equivalent Ba(1), one Co(1), and one Co(3) atom to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaYCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.845
_cell_length_b   3.904
_cell_length_c   7.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.002
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.138
_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  1.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.263  1.0
  Co  Co2  1  0.500  0.500  0.737  1.0
  O  O3  1  1.000  0.500  0.682  1.0
  O  O4  1  0.500  0.000  0.306  1.0
  O  O5  1  0.500  1.000  0.697  1.0
  O  O6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.000  0.500  0.316  1.0
  Y  Y8  1  1.000  1.000  0.500  1.0
[/CIF]
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The material structure described by YBaCo2O5 crystallizes in the orthorhombic Pmm2 space group. Ba(1) is bonded to one O(2), one O(3), one O(6), one O(7), two equivalent O(1), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Co(2)O5 square pyramids, faces with two equivalent Co(1)O5 trigonal bipyramids, faces with two equivalent Co(3)O5 trigonal bipyramids, and faces with two equivalent Co(4)O5 trigonal bipyramids. Y(1) is bonded in a body-centered cubic geometry to one O(2), one O(3), one O(6), one O(7), two equivalent O(1), and two equivalent O(5) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded to one O(8), two equivalent O(5), and two equivalent O(6) atoms to form CoO5 trigonal bipyramids that share corners with two equivalent Co(2)O5 square pyramids,  a cornercorner with one Co(3)O5 trigonal bipyramid, corners with two equivalent Co(1)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(5) atoms to form CoO5 square pyramids that share corners with two equivalent Co(2)O5 square pyramids,  a cornercorner with one Co(4)O5 trigonal bipyramid, corners with two equivalent Co(1)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the third Co site, Co(3) is bonded to one O(8), two equivalent O(1), and two equivalent O(7) atoms to form CoO5 trigonal bipyramids that share  a cornercorner with one Co(1)O5 trigonal bipyramid, corners with two equivalent Co(3)O5 trigonal bipyramids, corners with two equivalent Co(4)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. In the fourth Co site, Co(4) is bonded to one O(4), two equivalent O(1), and two equivalent O(3) atoms to form CoO5 trigonal bipyramids that share  a cornercorner with one Co(2)O5 square pyramid, corners with two equivalent Co(3)O5 trigonal bipyramids, corners with two equivalent Co(4)O5 trigonal bipyramids, and faces with four equivalent Ba(1)O12 cuboctahedra. There are eight 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(3), and one Co(4) atom. 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 Co(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(4) atoms. In the fourth O site, O(4) is bonded to four equivalent Ba(1), one Co(2), and one Co(4) atom to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) 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 sixth O site, O(6) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(1) atoms. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Co(3) atoms. In the eighth O site, O(8) is bonded to four equivalent Ba(1), one Co(1), and one Co(3) atom to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_BaYCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.845
_cell_length_b   3.904
_cell_length_c   7.539
_cell_angle_alpha   90.000
_cell_angle_beta   90.002
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.138
_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  1.000  0.000  1.0
  Co  Co1  1  0.500  0.500  0.263  1.0
  Co  Co2  1  0.500  0.500  0.737  1.0
  O  O3  1  1.000  0.500  0.682  1.0
  O  O4  1  0.500  0.000  0.306  1.0
  O  O5  1  0.500  1.000  0.697  1.0
  O  O6  1  0.500  0.500  1.000  1.0
  O  O7  1  0.000  0.500  0.316  1.0
  Y  Y8  1  1.000  1.000  0.500  1.0
[/CIF]
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