The material described by Li2FeV3O8 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 Fe(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(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 V(1) atoms to form distorted OLiV3 trigonal pyramids that share corners with three equivalent O(1)LiV3 trigonal pyramids, corners with nine equivalent O(2)LiV2Fe trigonal pyramids, and edges with three equivalent O(2)LiV2Fe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one Fe(1) atom to form distorted OLiV2Fe trigonal pyramids that share corners with three equivalent O(1)LiV3 trigonal pyramids, corners with nine equivalent O(2)LiV2Fe trigonal pyramids,  an edgeedge with one O(1)LiV3 trigonal pyramid, and edges with two equivalent O(2)LiV2Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.872
_cell_length_c   5.872
_cell_angle_alpha   60.735
_cell_angle_beta   60.735
_cell_angle_gamma   60.735
_symmetry_Int_Tables_number   1
_cell_volume   145.557
_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  0.875  0.875  0.875  1.0
  Li  Li1  1  0.125  0.125  0.125  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.739  0.739  0.739  1.0
  O  O7  1  0.740  0.740  0.288  1.0
  O  O8  1  0.740  0.288  0.740  1.0
  O  O9  1  0.288  0.740  0.740  1.0
  O  O10  1  0.712  0.260  0.260  1.0
  O  O11  1  0.260  0.712  0.260  1.0
  O  O12  1  0.260  0.260  0.712  1.0
  O  O13  1  0.261  0.261  0.261  1.0
[/CIF]
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The material described by Li2FeV3O8 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 Fe(1)O6 octahedra and corners with nine equivalent V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-60°. V(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form VO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent V(1)O6 octahedra. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra and edges with six equivalent V(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 V(1) atoms to form distorted OLiV3 trigonal pyramids that share corners with three equivalent O(1)LiV3 trigonal pyramids, corners with nine equivalent O(2)LiV2Fe trigonal pyramids, and edges with three equivalent O(2)LiV2Fe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one Fe(1) atom to form distorted OLiV2Fe trigonal pyramids that share corners with three equivalent O(1)LiV3 trigonal pyramids, corners with nine equivalent O(2)LiV2Fe trigonal pyramids,  an edgeedge with one O(1)LiV3 trigonal pyramid, and edges with two equivalent O(2)LiV2Fe trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.872
_cell_length_b   5.872
_cell_length_c   5.872
_cell_angle_alpha   60.735
_cell_angle_beta   60.735
_cell_angle_gamma   60.735
_symmetry_Int_Tables_number   1
_cell_volume   145.557
_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  0.875  0.875  0.875  1.0
  Li  Li1  1  0.125  0.125  0.125  1.0
  V  V2  1  0.000  0.500  0.500  1.0
  V  V3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.500  0.500  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.739  0.739  0.739  1.0
  O  O7  1  0.740  0.740  0.288  1.0
  O  O8  1  0.740  0.288  0.740  1.0
  O  O9  1  0.288  0.740  0.740  1.0
  O  O10  1  0.712  0.260  0.260  1.0
  O  O11  1  0.260  0.712  0.260  1.0
  O  O12  1  0.260  0.260  0.712  1.0
  O  O13  1  0.261  0.261  0.261  1.0
[/CIF]
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