The material structure described by GdBaCo2O5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O5 square pyramids. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Co(1) is bonded to one O(1) and four equivalent O(2) atoms to form CoO5 square pyramids that share corners with five equivalent Co(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_BaGdCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.869
_cell_length_b   3.869
_cell_length_c   7.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.485
_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  0.000  1.0
  Gd  Gd1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.000  0.000  0.739  1.0
  Co  Co3  1  0.000  0.000  0.261  1.0
  O  O4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.000  0.500  0.692  1.0
  O  O6  1  0.500  0.000  0.692  1.0
  O  O7  1  0.000  0.500  0.308  1.0
  O  O8  1  0.500  0.000  0.308  1.0
[/CIF]
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The material structure described by GdBaCo2O5 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded to four equivalent O(1) and eight equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O5 square pyramids. Gd(1) is bonded in a body-centered cubic geometry to eight equivalent O(2) atoms. Co(1) is bonded to one O(1) and four equivalent O(2) atoms to form CoO5 square pyramids that share corners with five equivalent Co(1)O5 square pyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form a mixture of corner and edge-sharing OBa4Co2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Gd(1), and two equivalent Co(1) atoms. is represented by the CIF file [CIF]
data_BaGdCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.869
_cell_length_b   3.869
_cell_length_c   7.582
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   113.485
_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  0.000  1.0
  Gd  Gd1  1  0.500  0.500  0.500  1.0
  Co  Co2  1  0.000  0.000  0.739  1.0
  Co  Co3  1  0.000  0.000  0.261  1.0
  O  O4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.000  0.500  0.692  1.0
  O  O6  1  0.500  0.000  0.692  1.0
  O  O7  1  0.000  0.500  0.308  1.0
  O  O8  1  0.500  0.000  0.308  1.0
[/CIF]
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