The material described by Li2VFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) 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 56-60°. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li2VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.982
_cell_length_c   5.982
_cell_angle_alpha   60.292
_cell_angle_beta   60.292
_cell_angle_gamma   60.292
_symmetry_Int_Tables_number   1
_cell_volume   152.369
_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
  Li  Li0  1  0.130  0.130  0.130  1.0
  Li  Li1  1  0.870  0.870  0.870  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.264  0.264  0.264  1.0
  O  O7  1  0.272  0.272  0.715  1.0
  O  O8  1  0.715  0.272  0.272  1.0
  O  O9  1  0.272  0.715  0.272  1.0
  O  O10  1  0.728  0.285  0.728  1.0
  O  O11  1  0.285  0.728  0.728  1.0
  O  O12  1  0.728  0.728  0.285  1.0
  O  O13  1  0.736  0.736  0.736  1.0
[/CIF]
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The material described by Li2VFe3O8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to one O(1) 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 56-60°. V(1) is bonded to six equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent Fe(1) atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li2VFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.982
_cell_length_b   5.982
_cell_length_c   5.982
_cell_angle_alpha   60.292
_cell_angle_beta   60.292
_cell_angle_gamma   60.292
_symmetry_Int_Tables_number   1
_cell_volume   152.369
_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
  Li  Li0  1  0.130  0.130  0.130  1.0
  Li  Li1  1  0.870  0.870  0.870  1.0
  V  V2  1  0.500  0.500  0.500  1.0
  Fe  Fe3  1  0.500  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.264  0.264  0.264  1.0
  O  O7  1  0.272  0.272  0.715  1.0
  O  O8  1  0.715  0.272  0.272  1.0
  O  O9  1  0.272  0.715  0.272  1.0
  O  O10  1  0.728  0.285  0.728  1.0
  O  O11  1  0.285  0.728  0.728  1.0
  O  O12  1  0.728  0.728  0.285  1.0
  O  O13  1  0.736  0.736  0.736  1.0
[/CIF]
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