The compound described by Ba2Co2O5 crystallizes in the orthorhombic Ima2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second Co site, Co(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are three 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 distorted edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(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) and two equivalent Co(2) atoms. is represented by the CIF card [CIF]
data_Ba2Co2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.595
_cell_length_b   9.595
_cell_length_c   9.595
_cell_angle_alpha   145.707
_cell_angle_beta   145.497
_cell_angle_gamma   49.438
_symmetry_Int_Tables_number   1
_cell_volume   280.634
_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  0.885  0.384  0.492  1.0
  Ba  Ba1  1  0.115  0.607  0.499  1.0
  Ba  Ba2  1  0.392  0.884  0.499  1.0
  Ba  Ba3  1  0.608  0.107  0.492  1.0
  Co  Co4  1  0.000  0.996  0.996  1.0
  Co  Co5  1  0.500  0.496  0.996  1.0
  Co  Co6  1  0.817  0.773  0.090  1.0
  Co  Co7  1  0.183  0.273  0.956  1.0
  O  O8  1  0.751  0.750  0.496  1.0
  O  O9  1  0.249  0.745  0.999  1.0
  O  O10  1  0.754  0.250  0.999  1.0
  O  O11  1  0.246  0.245  0.496  1.0
  O  O12  1  0.826  0.837  0.968  1.0
  O  O13  1  0.174  0.142  0.010  1.0
  O  O14  1  0.369  0.337  0.010  1.0
  O  O15  1  0.631  0.642  0.968  1.0
  O  O16  1  0.897  0.103  0.500  1.0
  O  O17  1  0.103  0.603  0.205  1.0
[/CIF]
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The compound described by Ba2Co2O5 crystallizes in the orthorhombic Ima2 space group. Ba(1) is bonded in a 9-coordinate geometry to one O(3), four equivalent O(1), and four equivalent O(2) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted CoO6 octahedra that share corners with four equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the second Co site, Co(2) is bonded to two equivalent O(2) and two equivalent O(3) atoms to form CoO4 tetrahedra that share corners with two equivalent Co(1)O6 octahedra and corners with two equivalent Co(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are three 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 distorted edge, face, and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ba(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) and two equivalent Co(2) atoms. is represented by the CIF card [CIF]
data_Ba2Co2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.595
_cell_length_b   9.595
_cell_length_c   9.595
_cell_angle_alpha   145.707
_cell_angle_beta   145.497
_cell_angle_gamma   49.438
_symmetry_Int_Tables_number   1
_cell_volume   280.634
_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  0.885  0.384  0.492  1.0
  Ba  Ba1  1  0.115  0.607  0.499  1.0
  Ba  Ba2  1  0.392  0.884  0.499  1.0
  Ba  Ba3  1  0.608  0.107  0.492  1.0
  Co  Co4  1  0.000  0.996  0.996  1.0
  Co  Co5  1  0.500  0.496  0.996  1.0
  Co  Co6  1  0.817  0.773  0.090  1.0
  Co  Co7  1  0.183  0.273  0.956  1.0
  O  O8  1  0.751  0.750  0.496  1.0
  O  O9  1  0.249  0.745  0.999  1.0
  O  O10  1  0.754  0.250  0.999  1.0
  O  O11  1  0.246  0.245  0.496  1.0
  O  O12  1  0.826  0.837  0.968  1.0
  O  O13  1  0.174  0.142  0.010  1.0
  O  O14  1  0.369  0.337  0.010  1.0
  O  O15  1  0.631  0.642  0.968  1.0
  O  O16  1  0.897  0.103  0.500  1.0
  O  O17  1  0.103  0.603  0.205  1.0
[/CIF]
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