The material described by NdBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Nd(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form OBa4Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with eight equivalent O(4)Ba2Nd2Co2 octahedra, edges with four equivalent O(2)Ba4Co2 octahedra, and faces with four equivalent O(4)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with six equivalent O(4)Ba2Nd2Co2 octahedra, edges with four equivalent O(4)Ba2Nd2Co2 octahedra, and faces with two equivalent O(2)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_BaNd(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.808
_cell_length_b   3.964
_cell_length_c   7.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.695
_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  0.000  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Co  Co2  1  0.500  0.500  0.753  1.0
  Co  Co3  1  0.500  0.500  0.247  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.500  0.770  1.0
  O  O7  1  0.500  0.000  0.779  1.0
  O  O8  1  0.000  0.500  0.230  1.0
  O  O9  1  0.500  0.000  0.221  1.0
[/CIF]
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The material described by NdBaCo2O6 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with eight equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Nd(1)O12 cuboctahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Nd(1) is bonded to four equivalent O(1), four equivalent O(3), and four equivalent O(4) atoms to form NdO12 cuboctahedra that share corners with four equivalent Nd(1)O12 cuboctahedra, corners with eight equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nd(1)O12 cuboctahedra, and faces with eight equivalent Co(1)O6 octahedra. Co(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with six equivalent Co(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-12°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Nd(1) and two equivalent Co(1) atoms. In the second O site, O(2) is bonded to four equivalent Ba(1) and two equivalent Co(1) atoms to form OBa4Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with eight equivalent O(4)Ba2Nd2Co2 octahedra, edges with four equivalent O(2)Ba4Co2 octahedra, and faces with four equivalent O(4)Ba2Nd2Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. In the third O site, O(3) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Co(1) atoms to form distorted OBa2Nd2Co2 octahedra that share corners with four equivalent O(2)Ba4Co2 octahedra, corners with six equivalent O(4)Ba2Nd2Co2 octahedra, edges with four equivalent O(4)Ba2Nd2Co2 octahedra, and faces with two equivalent O(2)Ba4Co2 octahedra. The corner-sharing octahedral tilt angles range from 0-63°. is represented by the CIF file [CIF]
data_BaNd(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.808
_cell_length_b   3.964
_cell_length_c   7.928
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   119.695
_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  0.000  0.500  1.0
  Nd  Nd1  1  0.000  0.000  0.000  1.0
  Co  Co2  1  0.500  0.500  0.753  1.0
  Co  Co3  1  0.500  0.500  0.247  1.0
  O  O4  1  0.500  0.500  0.000  1.0
  O  O5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.000  0.500  0.770  1.0
  O  O7  1  0.500  0.000  0.779  1.0
  O  O8  1  0.000  0.500  0.230  1.0
  O  O9  1  0.500  0.000  0.221  1.0
[/CIF]
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