The material structure described by V2FeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-60°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   6.691
_cell_length_c   6.670
_cell_angle_alpha   96.077
_cell_angle_beta   75.184
_cell_angle_gamma   105.136
_symmetry_Int_Tables_number   1
_cell_volume   239.614
_cell_formula_units_Z   2
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
  V  V0  1  0.744  0.612  0.205  1.0
  V  V1  1  0.245  0.795  0.391  1.0
  V  V2  1  0.755  0.205  0.609  1.0
  V  V3  1  0.256  0.388  0.795  1.0
  Fe  Fe4  1  0.246  0.911  0.917  1.0
  Fe  Fe5  1  0.754  0.089  0.083  1.0
  O  O6  1  0.640  0.038  0.809  1.0
  O  O7  1  0.140  0.192  0.966  1.0
  O  O8  1  0.860  0.808  0.034  1.0
  O  O9  1  0.360  0.962  0.191  1.0
  O  O10  1  0.767  0.083  0.375  1.0
  O  O11  1  0.729  0.377  0.088  1.0
  O  O12  1  0.271  0.623  0.912  1.0
  O  O13  1  0.233  0.917  0.625  1.0
  O  O14  1  0.557  0.374  0.651  1.0
  O  O15  1  0.054  0.348  0.624  1.0
  O  O16  1  0.946  0.652  0.376  1.0
  O  O17  1  0.443  0.626  0.349  1.0
[/CIF]
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The material structure described by V2FeO6 crystallizes in the triclinic P-1 space group. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-60°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form VO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent V(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-59°. Fe(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent V(1)O4 tetrahedra, corners with three equivalent V(2)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one V(1) and two equivalent Fe(1) atoms. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.759
_cell_length_b   6.691
_cell_length_c   6.670
_cell_angle_alpha   96.077
_cell_angle_beta   75.184
_cell_angle_gamma   105.136
_symmetry_Int_Tables_number   1
_cell_volume   239.614
_cell_formula_units_Z   2
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
  V  V0  1  0.744  0.612  0.205  1.0
  V  V1  1  0.245  0.795  0.391  1.0
  V  V2  1  0.755  0.205  0.609  1.0
  V  V3  1  0.256  0.388  0.795  1.0
  Fe  Fe4  1  0.246  0.911  0.917  1.0
  Fe  Fe5  1  0.754  0.089  0.083  1.0
  O  O6  1  0.640  0.038  0.809  1.0
  O  O7  1  0.140  0.192  0.966  1.0
  O  O8  1  0.860  0.808  0.034  1.0
  O  O9  1  0.360  0.962  0.191  1.0
  O  O10  1  0.767  0.083  0.375  1.0
  O  O11  1  0.729  0.377  0.088  1.0
  O  O12  1  0.271  0.623  0.912  1.0
  O  O13  1  0.233  0.917  0.625  1.0
  O  O14  1  0.557  0.374  0.651  1.0
  O  O15  1  0.054  0.348  0.624  1.0
  O  O16  1  0.946  0.652  0.376  1.0
  O  O17  1  0.443  0.626  0.349  1.0
[/CIF]
.