The compound described by Li2VFe3O8 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form distorted OLiVFe2 tetrahedra that share corners with two equivalent O(4)LiFe3 tetrahedra, corners with two equivalent O(2)LiVFe2 tetrahedra, and edges with two equivalent O(2)LiVFe2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Fe(1) atoms to form corner-sharing OLiFe3 tetrahedra. is represented by the CIF card [CIF]
data_Li2VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.966
_cell_length_c   9.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   293.218
_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
  Li  Li0  1  0.333  0.667  0.903  1.0
  Li  Li1  1  0.000  0.000  0.990  1.0
  Li  Li2  1  0.000  0.000  0.490  1.0
  Li  Li3  1  0.667  0.333  0.403  1.0
  V  V4  1  0.333  0.667  0.496  1.0
  V  V5  1  0.667  0.333  0.996  1.0
  Fe  Fe6  1  0.173  0.827  0.217  1.0
  Fe  Fe7  1  0.173  0.346  0.217  1.0
  Fe  Fe8  1  0.654  0.827  0.217  1.0
  Fe  Fe9  1  0.346  0.173  0.717  1.0
  Fe  Fe10  1  0.827  0.654  0.717  1.0
  Fe  Fe11  1  0.827  0.173  0.717  1.0
  O  O12  1  0.175  0.825  0.587  1.0
  O  O13  1  0.045  0.523  0.348  1.0
  O  O14  1  0.333  0.667  0.104  1.0
  O  O15  1  0.000  0.000  0.300  1.0
  O  O16  1  0.000  0.000  0.800  1.0
  O  O17  1  0.175  0.349  0.587  1.0
  O  O18  1  0.477  0.955  0.348  1.0
  O  O19  1  0.477  0.523  0.348  1.0
  O  O20  1  0.349  0.175  0.087  1.0
  O  O21  1  0.651  0.825  0.587  1.0
  O  O22  1  0.523  0.477  0.848  1.0
  O  O23  1  0.523  0.045  0.848  1.0
  O  O24  1  0.667  0.333  0.604  1.0
  O  O25  1  0.825  0.651  0.087  1.0
  O  O26  1  0.955  0.477  0.848  1.0
  O  O27  1  0.825  0.175  0.087  1.0
[/CIF]
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The compound described by Li2VFe3O8 is Hausmannite-derived structured and crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra and corners with nine equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 57-61°. In the second Li site, Li(2) is bonded to one O(4) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with three equivalent V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-66°. V(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted VO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. 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 two equivalent V(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one V(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one V(1), and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded to one Li(1), one V(1), and two equivalent Fe(1) atoms to form distorted OLiVFe2 tetrahedra that share corners with two equivalent O(4)LiFe3 tetrahedra, corners with two equivalent O(2)LiVFe2 tetrahedra, and edges with two equivalent O(2)LiVFe2 tetrahedra. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Fe(1) atoms. In the fourth O site, O(4) is bonded to one Li(2) and three equivalent Fe(1) atoms to form corner-sharing OLiFe3 tetrahedra. is represented by the CIF card [CIF]
data_Li2VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.966
_cell_length_b   5.966
_cell_length_c   9.512
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   293.218
_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
  Li  Li0  1  0.333  0.667  0.903  1.0
  Li  Li1  1  0.000  0.000  0.990  1.0
  Li  Li2  1  0.000  0.000  0.490  1.0
  Li  Li3  1  0.667  0.333  0.403  1.0
  V  V4  1  0.333  0.667  0.496  1.0
  V  V5  1  0.667  0.333  0.996  1.0
  Fe  Fe6  1  0.173  0.827  0.217  1.0
  Fe  Fe7  1  0.173  0.346  0.217  1.0
  Fe  Fe8  1  0.654  0.827  0.217  1.0
  Fe  Fe9  1  0.346  0.173  0.717  1.0
  Fe  Fe10  1  0.827  0.654  0.717  1.0
  Fe  Fe11  1  0.827  0.173  0.717  1.0
  O  O12  1  0.175  0.825  0.587  1.0
  O  O13  1  0.045  0.523  0.348  1.0
  O  O14  1  0.333  0.667  0.104  1.0
  O  O15  1  0.000  0.000  0.300  1.0
  O  O16  1  0.000  0.000  0.800  1.0
  O  O17  1  0.175  0.349  0.587  1.0
  O  O18  1  0.477  0.955  0.348  1.0
  O  O19  1  0.477  0.523  0.348  1.0
  O  O20  1  0.349  0.175  0.087  1.0
  O  O21  1  0.651  0.825  0.587  1.0
  O  O22  1  0.523  0.477  0.848  1.0
  O  O23  1  0.523  0.045  0.848  1.0
  O  O24  1  0.667  0.333  0.604  1.0
  O  O25  1  0.825  0.651  0.087  1.0
  O  O26  1  0.955  0.477  0.848  1.0
  O  O27  1  0.825  0.175  0.087  1.0
[/CIF]
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