The crystal structure described by Ba2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Ba site, Ba(3) is bonded to three equivalent O(1) and nine equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(2)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Nb(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Nb(2), and one Fe(2) atom to form a mixture of distorted corner and face-sharing OBa4NbFe octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(3), one Nb(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.879
_cell_length_b   5.879
_cell_length_c   14.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   430.528
_cell_formula_units_Z   3
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  0.750  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  Ba  Ba2  1  0.667  0.333  0.905  1.0
  Ba  Ba3  1  0.333  0.667  0.095  1.0
  Ba  Ba4  1  0.667  0.333  0.602  1.0
  Ba  Ba5  1  0.333  0.667  0.398  1.0
  Nb  Nb6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.667  0.333  0.156  1.0
  Nb  Nb8  1  0.333  0.667  0.844  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Fe  Fe10  1  0.667  0.333  0.349  1.0
  Fe  Fe11  1  0.333  0.667  0.651  1.0
  O  O12  1  0.029  0.514  0.751  1.0
  O  O13  1  0.486  0.971  0.751  1.0
  O  O14  1  0.486  0.514  0.751  1.0
  O  O15  1  0.971  0.486  0.249  1.0
  O  O16  1  0.514  0.029  0.249  1.0
  O  O17  1  0.514  0.486  0.249  1.0
  O  O18  1  0.666  0.833  0.918  1.0
  O  O19  1  0.167  0.334  0.918  1.0
  O  O20  1  0.167  0.833  0.918  1.0
  O  O21  1  0.334  0.167  0.082  1.0
  O  O22  1  0.833  0.666  0.082  1.0
  O  O23  1  0.833  0.167  0.082  1.0
  O  O24  1  0.674  0.837  0.581  1.0
  O  O25  1  0.163  0.326  0.581  1.0
  O  O26  1  0.163  0.837  0.581  1.0
  O  O27  1  0.326  0.163  0.419  1.0
  O  O28  1  0.837  0.674  0.419  1.0
  O  O29  1  0.837  0.163  0.419  1.0
[/CIF]
.
The crystal structure described by Ba2NbFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to three equivalent O(2), three equivalent O(3), and six equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Ba(3)O12 cuboctahedra, corners with six equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra,  a faceface with one Nb(1)O6 octahedra,  a faceface with one Fe(1)O6 octahedra, faces with three equivalent Nb(2)O6 octahedra, and faces with three equivalent Fe(2)O6 octahedra. In the second Ba site, Ba(2) is bonded to three equivalent O(1) and nine equivalent O(2) atoms to form BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Fe(2)O6 octahedra,  a faceface with one Ba(3)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Fe(1)O6 octahedra, and faces with four equivalent Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 7°. In the third Ba site, Ba(3) is bonded to three equivalent O(1) and nine equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Nb(2)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, faces with three equivalent Nb(1)O6 octahedra, and faces with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the second Nb site, Nb(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NbO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Fe(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(2)O12 cuboctahedra, and  a faceface with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Nb(2)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Ba(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ba(2)O12 cuboctahedra, corners with three equivalent Nb(1)O6 octahedra, faces with three equivalent Ba(1)O12 cuboctahedra, faces with four equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Nb(2)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Ba(2), one Ba(3), two equivalent Ba(1), one Nb(2), and one Fe(2) atom to form a mixture of distorted corner and face-sharing OBa4NbFe octahedra. The corner-sharing octahedral tilt angles range from 6-60°. In the second O site, O(2) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(2), one Nb(2), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), three equivalent Ba(3), one Nb(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2NbFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.879
_cell_length_b   5.879
_cell_length_c   14.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   430.528
_cell_formula_units_Z   3
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  0.750  1.0
  Ba  Ba1  1  0.000  0.000  0.250  1.0
  Ba  Ba2  1  0.667  0.333  0.905  1.0
  Ba  Ba3  1  0.333  0.667  0.095  1.0
  Ba  Ba4  1  0.667  0.333  0.602  1.0
  Ba  Ba5  1  0.333  0.667  0.398  1.0
  Nb  Nb6  1  0.000  0.000  0.500  1.0
  Nb  Nb7  1  0.667  0.333  0.156  1.0
  Nb  Nb8  1  0.333  0.667  0.844  1.0
  Fe  Fe9  1  0.000  0.000  0.000  1.0
  Fe  Fe10  1  0.667  0.333  0.349  1.0
  Fe  Fe11  1  0.333  0.667  0.651  1.0
  O  O12  1  0.029  0.514  0.751  1.0
  O  O13  1  0.486  0.971  0.751  1.0
  O  O14  1  0.486  0.514  0.751  1.0
  O  O15  1  0.971  0.486  0.249  1.0
  O  O16  1  0.514  0.029  0.249  1.0
  O  O17  1  0.514  0.486  0.249  1.0
  O  O18  1  0.666  0.833  0.918  1.0
  O  O19  1  0.167  0.334  0.918  1.0
  O  O20  1  0.167  0.833  0.918  1.0
  O  O21  1  0.334  0.167  0.082  1.0
  O  O22  1  0.833  0.666  0.082  1.0
  O  O23  1  0.833  0.167  0.082  1.0
  O  O24  1  0.674  0.837  0.581  1.0
  O  O25  1  0.163  0.326  0.581  1.0
  O  O26  1  0.163  0.837  0.581  1.0
  O  O27  1  0.326  0.163  0.419  1.0
  O  O28  1  0.837  0.674  0.419  1.0
  O  O29  1  0.837  0.163  0.419  1.0
[/CIF]
.