The crystal structure described by Ba2MgVFeO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. V(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one V(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa2MgVFe trigonal bipyramids. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one V(1) atom. is represented by the CIF file [CIF]
data_Ba2MgVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   5.716
_cell_length_c   6.651
_cell_angle_alpha   63.936
_cell_angle_beta   50.722
_cell_angle_gamma   63.936
_symmetry_Int_Tables_number   1
_cell_volume   171.025
_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  0.318  0.684  0.318  1.0
  Ba  Ba1  1  0.682  0.316  0.682  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.753  0.240  0.253  1.0
  O  O6  1  0.253  0.240  0.753  1.0
  O  O7  1  0.247  0.760  0.747  1.0
  O  O8  1  0.747  0.760  0.247  1.0
  O  O9  1  0.821  0.676  0.821  1.0
  O  O10  1  0.179  0.324  0.179  1.0
[/CIF]
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The crystal structure described by Ba2MgVFeO6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Mg(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. V(1) is bonded in an octahedral geometry to two equivalent O(2) and four equivalent O(1) atoms. Fe(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), one Mg(1), one V(1), and one Fe(1) atom to form a mixture of distorted corner, face, and edge-sharing OBa2MgVFe trigonal bipyramids. In the second O site, O(2) is bonded in a distorted single-bond geometry to four equivalent Ba(1) and one V(1) atom. is represented by the CIF file [CIF]
data_Ba2MgVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.651
_cell_length_b   5.716
_cell_length_c   6.651
_cell_angle_alpha   63.936
_cell_angle_beta   50.722
_cell_angle_gamma   63.936
_symmetry_Int_Tables_number   1
_cell_volume   171.025
_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  0.318  0.684  0.318  1.0
  Ba  Ba1  1  0.682  0.316  0.682  1.0
  Mg  Mg2  1  0.000  0.000  0.000  1.0
  V  V3  1  0.000  0.500  0.000  1.0
  Fe  Fe4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.753  0.240  0.253  1.0
  O  O6  1  0.253  0.240  0.753  1.0
  O  O7  1  0.247  0.760  0.747  1.0
  O  O8  1  0.747  0.760  0.247  1.0
  O  O9  1  0.821  0.676  0.821  1.0
  O  O10  1  0.179  0.324  0.179  1.0
[/CIF]
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