The structure described by Ba2Nd2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. Nd(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four 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 octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with two equivalent O(1)Ba2Nd2FeCo octahedra, corners with four equivalent O(4)Ba2Nd2Fe2 octahedra, corners with four equivalent O(3)Ba2Nd2FeCo octahedra, edges with two equivalent O(1)Ba2Nd2FeCo octahedra, faces with two equivalent O(4)Ba2Nd2Fe2 octahedra, faces with two equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with six equivalent O(3)Ba2Nd2FeCo octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(4)Ba2Nd2Fe2 octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Fe(3) atom to form distorted OBa2Nd2Fe2 octahedra that share corners with six equivalent O(4)Ba2Nd2Fe2 octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Nd2Fe3CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.567
_cell_length_c   7.939
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.026
_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  0.000  0.749  1.0
  Ba  Ba1  1  0.000  0.500  0.251  1.0
  Nd  Nd2  1  0.000  0.500  0.746  1.0
  Nd  Nd3  1  0.500  0.000  0.254  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.745  0.745  0.500  1.0
  O  O9  1  0.255  0.255  0.500  1.0
  O  O10  1  0.750  0.750  0.000  1.0
  O  O11  1  0.250  0.250  0.000  1.0
  O  O12  1  0.255  0.745  0.500  1.0
  O  O13  1  0.745  0.255  0.500  1.0
  O  O14  1  0.250  0.750  0.000  1.0
  O  O15  1  0.750  0.250  0.000  1.0
  O  O16  1  0.500  0.500  0.747  1.0
  O  O17  1  0.000  0.000  0.748  1.0
  O  O18  1  0.500  0.500  0.253  1.0
  O  O19  1  0.000  0.000  0.252  1.0
[/CIF]
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The structure described by Ba2Nd2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P-4m2 space group. Ba(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Nd(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. Nd(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form NdO12 cuboctahedra that share corners with twelve equivalent Nd(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, faces with two equivalent Fe(2)O6 octahedra, faces with two equivalent Fe(3)O6 octahedra, and faces with two equivalent Co(1)O6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(4) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with four 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 octahedra are not tilted. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Co(1)O6 octahedra, corners with four equivalent Fe(3)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. In the third Fe site, Fe(3) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra, faces with four equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Nd(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with two equivalent O(1)Ba2Nd2FeCo octahedra, corners with four equivalent O(4)Ba2Nd2Fe2 octahedra, corners with four equivalent O(3)Ba2Nd2FeCo octahedra, edges with two equivalent O(1)Ba2Nd2FeCo octahedra, faces with two equivalent O(4)Ba2Nd2Fe2 octahedra, faces with two equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the second O site, O(2) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(2), and one Co(1) atom to form distorted OBa2Nd2FeCo octahedra that share corners with six equivalent O(3)Ba2Nd2FeCo octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(4)Ba2Nd2Fe2 octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-60°. In the fourth O site, O(4) is bonded to two equivalent Ba(1), two equivalent Nd(1), one Fe(1), and one Fe(3) atom to form distorted OBa2Nd2Fe2 octahedra that share corners with six equivalent O(4)Ba2Nd2Fe2 octahedra, corners with eight equivalent O(1)Ba2Nd2FeCo octahedra, edges with four equivalent O(3)Ba2Nd2FeCo octahedra, and faces with four equivalent O(1)Ba2Nd2FeCo octahedra. The corner-sharing octahedral tilt angles range from 0-61°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2Nd2Fe3CoO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.567
_cell_length_c   7.939
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.026
_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  0.000  0.749  1.0
  Ba  Ba1  1  0.000  0.500  0.251  1.0
  Nd  Nd2  1  0.000  0.500  0.746  1.0
  Nd  Nd3  1  0.500  0.000  0.254  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Co  Co7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.745  0.745  0.500  1.0
  O  O9  1  0.255  0.255  0.500  1.0
  O  O10  1  0.750  0.750  0.000  1.0
  O  O11  1  0.250  0.250  0.000  1.0
  O  O12  1  0.255  0.745  0.500  1.0
  O  O13  1  0.745  0.255  0.500  1.0
  O  O14  1  0.250  0.750  0.000  1.0
  O  O15  1  0.750  0.250  0.000  1.0
  O  O16  1  0.500  0.500  0.747  1.0
  O  O17  1  0.000  0.000  0.748  1.0
  O  O18  1  0.500  0.500  0.253  1.0
  O  O19  1  0.000  0.000  0.252  1.0
[/CIF]
.