The compound described by Ba2VFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with six equivalent V(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(3)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, and faces with six equivalent Fe(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Fe(1)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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. V(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent V(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent V(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent Ba(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ba2VFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.730
_cell_length_b   5.730
_cell_length_c   18.780
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   534.007
_cell_formula_units_Z   4
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
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.750  1.0
  Ba  Ba3  1  0.667  0.333  0.250  1.0
  Ba  Ba4  1  0.333  0.667  0.365  1.0
  Ba  Ba5  1  0.667  0.333  0.635  1.0
  Ba  Ba6  1  0.667  0.333  0.865  1.0
  Ba  Ba7  1  0.333  0.667  0.135  1.0
  V  V8  1  0.333  0.667  0.938  1.0
  V  V9  1  0.667  0.333  0.062  1.0
  V  V10  1  0.667  0.333  0.438  1.0
  V  V11  1  0.333  0.667  0.562  1.0
  Fe  Fe12  1  0.000  0.000  0.319  1.0
  Fe  Fe13  1  0.000  0.000  0.681  1.0
  Fe  Fe14  1  0.000  0.000  0.819  1.0
  Fe  Fe15  1  0.000  0.000  0.181  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.500  0.000  0.500  1.0
  O  O18  1  0.000  0.500  0.500  1.0
  O  O19  1  0.500  0.500  0.000  1.0
  O  O20  1  0.500  0.000  0.000  1.0
  O  O21  1  0.000  0.500  0.000  1.0
  O  O22  1  0.155  0.845  0.250  1.0
  O  O23  1  0.155  0.310  0.250  1.0
  O  O24  1  0.690  0.845  0.250  1.0
  O  O25  1  0.845  0.155  0.750  1.0
  O  O26  1  0.845  0.690  0.750  1.0
  O  O27  1  0.310  0.155  0.750  1.0
  O  O28  1  0.176  0.824  0.883  1.0
  O  O29  1  0.176  0.352  0.883  1.0
  O  O30  1  0.648  0.824  0.883  1.0
  O  O31  1  0.824  0.176  0.117  1.0
  O  O32  1  0.824  0.648  0.117  1.0
  O  O33  1  0.352  0.176  0.117  1.0
  O  O34  1  0.824  0.176  0.383  1.0
  O  O35  1  0.824  0.648  0.383  1.0
  O  O36  1  0.352  0.176  0.383  1.0
  O  O37  1  0.176  0.824  0.617  1.0
  O  O38  1  0.176  0.352  0.617  1.0
  O  O39  1  0.648  0.824  0.617  1.0
[/CIF]
.
The compound described by Ba2VFeO6 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to six equivalent O(1) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(3)O12 cuboctahedra, faces with two equivalent Fe(1)O6 octahedra, and faces with six equivalent V(1)O6 octahedra. In the second Ba site, Ba(2) is bonded to six equivalent O(2) and six equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Ba(2)O12 cuboctahedra, faces with six equivalent Ba(3)O12 cuboctahedra, faces with two equivalent V(1)O6 octahedra, and faces with six equivalent Fe(1)O6 octahedra. In the third Ba site, Ba(3) is bonded to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms to form distorted BaO12 cuboctahedra that share corners with nine equivalent Ba(3)O12 cuboctahedra, corners with three equivalent Fe(1)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 V(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. V(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a faceface with one Ba(2)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with four equivalent Ba(3)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with three equivalent Ba(3)O12 cuboctahedra, corners with three equivalent V(1)O6 octahedra,  a faceface with one Ba(1)O12 cuboctahedra, faces with three equivalent Ba(2)O12 cuboctahedra, faces with three equivalent Ba(3)O12 cuboctahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to two equivalent Ba(1), two equivalent Ba(3), and two equivalent V(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(2), two equivalent Ba(3), and two equivalent Fe(1) atoms to form a mixture of distorted corner and face-sharing OBa4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 5-60°. In the third O site, O(3) is bonded in a distorted linear geometry to one Ba(1), one Ba(2), two equivalent Ba(3), one V(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_Ba2VFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.730
_cell_length_b   5.730
_cell_length_c   18.780
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   534.007
_cell_formula_units_Z   4
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
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  Ba  Ba2  1  0.333  0.667  0.750  1.0
  Ba  Ba3  1  0.667  0.333  0.250  1.0
  Ba  Ba4  1  0.333  0.667  0.365  1.0
  Ba  Ba5  1  0.667  0.333  0.635  1.0
  Ba  Ba6  1  0.667  0.333  0.865  1.0
  Ba  Ba7  1  0.333  0.667  0.135  1.0
  V  V8  1  0.333  0.667  0.938  1.0
  V  V9  1  0.667  0.333  0.062  1.0
  V  V10  1  0.667  0.333  0.438  1.0
  V  V11  1  0.333  0.667  0.562  1.0
  Fe  Fe12  1  0.000  0.000  0.319  1.0
  Fe  Fe13  1  0.000  0.000  0.681  1.0
  Fe  Fe14  1  0.000  0.000  0.819  1.0
  Fe  Fe15  1  0.000  0.000  0.181  1.0
  O  O16  1  0.500  0.500  0.500  1.0
  O  O17  1  0.500  0.000  0.500  1.0
  O  O18  1  0.000  0.500  0.500  1.0
  O  O19  1  0.500  0.500  0.000  1.0
  O  O20  1  0.500  0.000  0.000  1.0
  O  O21  1  0.000  0.500  0.000  1.0
  O  O22  1  0.155  0.845  0.250  1.0
  O  O23  1  0.155  0.310  0.250  1.0
  O  O24  1  0.690  0.845  0.250  1.0
  O  O25  1  0.845  0.155  0.750  1.0
  O  O26  1  0.845  0.690  0.750  1.0
  O  O27  1  0.310  0.155  0.750  1.0
  O  O28  1  0.176  0.824  0.883  1.0
  O  O29  1  0.176  0.352  0.883  1.0
  O  O30  1  0.648  0.824  0.883  1.0
  O  O31  1  0.824  0.176  0.117  1.0
  O  O32  1  0.824  0.648  0.117  1.0
  O  O33  1  0.352  0.176  0.117  1.0
  O  O34  1  0.824  0.176  0.383  1.0
  O  O35  1  0.824  0.648  0.383  1.0
  O  O36  1  0.352  0.176  0.383  1.0
  O  O37  1  0.176  0.824  0.617  1.0
  O  O38  1  0.176  0.352  0.617  1.0
  O  O39  1  0.648  0.824  0.617  1.0
[/CIF]
.