The material described by Dy2BaCoO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Dy(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Dy(1), and one Co(1) atom to form distorted OBa2Dy3Co octahedra that share corners with three equivalent O(2)Ba2Dy2Co2 octahedra, corners with thirteen equivalent O(1)Ba2Dy3Co octahedra, edges with five equivalent O(1)Ba2Dy3Co octahedra, faces with two equivalent O(2)Ba2Dy2Co2 octahedra, and faces with three equivalent O(1)Ba2Dy3Co octahedra. The corner-sharing octahedral tilt angles range from 0-73°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Co(1) atoms to form distorted OBa2Dy2Co2 octahedra that share corners with four equivalent O(2)Ba2Dy2Co2 octahedra, corners with twelve equivalent O(1)Ba2Dy3Co octahedra, and faces with eight equivalent O(1)Ba2Dy3Co octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_BaDy2CoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.673
_cell_length_b   5.765
_cell_length_c   6.721
_cell_angle_alpha   115.391
_cell_angle_beta   105.861
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   122.540
_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  1.000  0.000  1.000  1.0
  Dy  Dy1  1  0.796  0.296  0.591  1.0
  Dy  Dy2  1  0.204  0.704  0.409  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.652  0.410  0.304  1.0
  O  O5  1  0.348  0.106  0.697  1.0
  O  O6  1  0.348  0.590  0.696  1.0
  O  O7  1  0.652  0.894  0.303  1.0
  O  O8  1  1.000  0.500  1.000  1.0
[/CIF]
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The material described by Dy2BaCoO5 crystallizes in the orthorhombic Immm space group. Ba(1) is bonded in a distorted q6 geometry to two equivalent O(2) and eight equivalent O(1) atoms. Dy(1) is bonded in a 7-coordinate geometry to one O(2) and six equivalent O(1) atoms. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), three equivalent Dy(1), and one Co(1) atom to form distorted OBa2Dy3Co octahedra that share corners with three equivalent O(2)Ba2Dy2Co2 octahedra, corners with thirteen equivalent O(1)Ba2Dy3Co octahedra, edges with five equivalent O(1)Ba2Dy3Co octahedra, faces with two equivalent O(2)Ba2Dy2Co2 octahedra, and faces with three equivalent O(1)Ba2Dy3Co octahedra. The corner-sharing octahedral tilt angles range from 0-73°. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Dy(1), and two equivalent Co(1) atoms to form distorted OBa2Dy2Co2 octahedra that share corners with four equivalent O(2)Ba2Dy2Co2 octahedra, corners with twelve equivalent O(1)Ba2Dy3Co octahedra, and faces with eight equivalent O(1)Ba2Dy3Co octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_BaDy2CoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.673
_cell_length_b   5.765
_cell_length_c   6.721
_cell_angle_alpha   115.391
_cell_angle_beta   105.861
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   122.540
_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  1.000  0.000  1.000  1.0
  Dy  Dy1  1  0.796  0.296  0.591  1.0
  Dy  Dy2  1  0.204  0.704  0.409  1.0
  Co  Co3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.652  0.410  0.304  1.0
  O  O5  1  0.348  0.106  0.697  1.0
  O  O6  1  0.348  0.590  0.696  1.0
  O  O7  1  0.652  0.894  0.303  1.0
  O  O8  1  1.000  0.500  1.000  1.0
[/CIF]
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