The material described by NdBaCo2O5 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted 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 trigonal bipyramids. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Co(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CoO5 trigonal bipyramids that share corners with five equivalent Co(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.903
_cell_length_b   4.019
_cell_length_c   7.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.451
_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  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  0.000  0.245  1.0
  Co  Co3  1  0.000  0.000  0.755  1.0
  O  O4  1  0.500  0.000  0.190  1.0
  O  O5  1  0.500  0.000  0.810  1.0
  O  O6  1  0.000  0.500  0.197  1.0
  O  O7  1  0.000  0.500  0.803  1.0
  O  O8  1  0.000  0.000  0.500  1.0
[/CIF]
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The material described by NdBaCo2O5 crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form distorted 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 trigonal bipyramids. Nd(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. Co(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted CoO5 trigonal bipyramids that share corners with five equivalent Co(1)O5 trigonal bipyramids and faces with four equivalent Ba(1)O12 cuboctahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the third O site, O(3) 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. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdCo2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.903
_cell_length_b   4.019
_cell_length_c   7.807
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   122.451
_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  0.500  1.0
  Nd  Nd1  1  0.500  0.500  0.000  1.0
  Co  Co2  1  0.000  0.000  0.245  1.0
  Co  Co3  1  0.000  0.000  0.755  1.0
  O  O4  1  0.500  0.000  0.190  1.0
  O  O5  1  0.500  0.000  0.810  1.0
  O  O6  1  0.000  0.500  0.197  1.0
  O  O7  1  0.000  0.500  0.803  1.0
  O  O8  1  0.000  0.000  0.500  1.0
[/CIF]
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