The structure described by Li2FeV3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. 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(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent V(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.950
_cell_length_b   5.950
_cell_length_c   5.950
_cell_angle_alpha   59.892
_cell_angle_beta   59.892
_cell_angle_gamma   59.892
_symmetry_Int_Tables_number   1
_cell_volume   148.604
_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  0.121  0.121  0.121  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  V  V2  1  0.496  0.014  0.496  1.0
  V  V3  1  0.014  0.496  0.496  1.0
  V  V4  1  0.496  0.496  0.014  1.0
  Fe  Fe5  1  0.880  0.880  0.880  1.0
  O  O6  1  0.258  0.258  0.258  1.0
  O  O7  1  0.249  0.249  0.715  1.0
  O  O8  1  0.715  0.249  0.249  1.0
  O  O9  1  0.249  0.715  0.249  1.0
  O  O10  1  0.750  0.275  0.750  1.0
  O  O11  1  0.275  0.750  0.750  1.0
  O  O12  1  0.750  0.750  0.275  1.0
  O  O13  1  0.745  0.745  0.745  1.0
[/CIF]
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The structure described by Li2FeV3O8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form LiO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 55-63°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, and edges with six equivalent V(1)O6 octahedra. V(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Fe(1)O4 tetrahedra, edges with two equivalent Li(2)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Fe(1) is bonded to one O(4) and three equivalent O(3) atoms to form FeO4 tetrahedra that share corners with three equivalent Li(2)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-59°. 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(1) and three equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent V(1), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent V(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.950
_cell_length_b   5.950
_cell_length_c   5.950
_cell_angle_alpha   59.892
_cell_angle_beta   59.892
_cell_angle_gamma   59.892
_symmetry_Int_Tables_number   1
_cell_volume   148.604
_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  0.121  0.121  0.121  1.0
  Li  Li1  1  0.501  0.501  0.501  1.0
  V  V2  1  0.496  0.014  0.496  1.0
  V  V3  1  0.014  0.496  0.496  1.0
  V  V4  1  0.496  0.496  0.014  1.0
  Fe  Fe5  1  0.880  0.880  0.880  1.0
  O  O6  1  0.258  0.258  0.258  1.0
  O  O7  1  0.249  0.249  0.715  1.0
  O  O8  1  0.715  0.249  0.249  1.0
  O  O9  1  0.249  0.715  0.249  1.0
  O  O10  1  0.750  0.275  0.750  1.0
  O  O11  1  0.275  0.750  0.750  1.0
  O  O12  1  0.750  0.750  0.275  1.0
  O  O13  1  0.745  0.745  0.745  1.0
[/CIF]
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