The crystal structure described by Ba2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ba2NbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.809
_cell_length_b   5.809
_cell_length_c   5.809
_cell_angle_alpha   119.998
_cell_angle_beta   90.004
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   138.634
_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  0.250  0.500  0.750  1.0
  Ba  Ba1  1  0.750  0.500  0.250  1.0
  Fe  Fe2  1  1.000  1.000  1.000  1.0
  Nb  Nb3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.747  1.000  0.253  1.0
  O  O5  1  0.253  0.000  0.253  1.0
  O  O6  1  0.253  0.506  0.253  1.0
  O  O7  1  0.253  0.000  0.747  1.0
  O  O8  1  0.747  1.000  0.747  1.0
  O  O9  1  0.747  0.494  0.747  1.0
[/CIF]
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The crystal structure described by Ba2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(1)O6 octahedra. Nb(1) is bonded to six equivalent O(1) atoms to form NbO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded to six equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded in a distorted linear geometry to four equivalent Ba(1), one Nb(1), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Ba2NbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.809
_cell_length_b   5.809
_cell_length_c   5.809
_cell_angle_alpha   119.998
_cell_angle_beta   90.004
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   138.634
_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  0.250  0.500  0.750  1.0
  Ba  Ba1  1  0.750  0.500  0.250  1.0
  Fe  Fe2  1  1.000  1.000  1.000  1.0
  Nb  Nb3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.747  1.000  0.253  1.0
  O  O5  1  0.253  0.000  0.253  1.0
  O  O6  1  0.253  0.506  0.253  1.0
  O  O7  1  0.253  0.000  0.747  1.0
  O  O8  1  0.747  1.000  0.747  1.0
  O  O9  1  0.747  0.494  0.747  1.0
[/CIF]
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