The compound described by Li2V2FeO6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with six equivalent V(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one Fe(1) atom to form OLiV2Fe trigonal pyramids that share corners with four equivalent O(3)Li2V2Fe trigonal bipyramids,  a cornercorner with one O(2)LiV2Fe trigonal pyramid, edges with two equivalent O(3)Li2V2Fe trigonal bipyramids, and  an edgeedge with one O(2)LiV2Fe trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent V(1), and one Fe(1) atom to form OLi2V2Fe trigonal bipyramids that share corners with three equivalent O(3)Li2V2Fe trigonal bipyramids, corners with four equivalent O(2)LiV2Fe trigonal pyramids,  an edgeedge with one O(3)Li2V2Fe trigonal bipyramid, and edges with two equivalent O(2)LiV2Fe trigonal pyramids. is represented by the CIF file [CIF]
data_Li2V2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.136
_cell_length_c   10.122
_cell_angle_alpha   87.733
_cell_angle_beta   87.733
_cell_angle_gamma   57.986
_symmetry_Int_Tables_number   1
_cell_volume   226.150
_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  0.193  0.474  0.751  1.0
  Li  Li1  1  0.474  0.193  0.251  1.0
  Li  Li2  1  0.526  0.807  0.749  1.0
  Li  Li3  1  0.807  0.526  0.249  1.0
  V  V4  1  0.157  0.684  0.010  1.0
  V  V5  1  0.684  0.157  0.510  1.0
  V  V6  1  0.316  0.843  0.490  1.0
  V  V7  1  0.843  0.316  0.990  1.0
  Fe  Fe8  1  0.500  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.991  0.816  0.608  1.0
  O  O11  1  0.346  0.486  0.401  1.0
  O  O12  1  0.184  0.009  0.892  1.0
  O  O13  1  0.486  0.346  0.901  1.0
  O  O14  1  0.514  0.654  0.099  1.0
  O  O15  1  0.159  0.330  0.106  1.0
  O  O16  1  0.816  0.991  0.108  1.0
  O  O17  1  0.654  0.514  0.599  1.0
  O  O18  1  0.330  0.159  0.606  1.0
  O  O19  1  0.009  0.184  0.392  1.0
  O  O20  1  0.670  0.841  0.394  1.0
  O  O21  1  0.841  0.670  0.894  1.0
[/CIF]
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The compound described by Li2V2FeO6 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), and two equivalent O(3) atoms. V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form VO6 octahedra that share edges with three equivalent V(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with six equivalent V(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent V(1), and one Fe(1) atom. In the second O site, O(2) is bonded to one Li(1), two equivalent V(1), and one Fe(1) atom to form OLiV2Fe trigonal pyramids that share corners with four equivalent O(3)Li2V2Fe trigonal bipyramids,  a cornercorner with one O(2)LiV2Fe trigonal pyramid, edges with two equivalent O(3)Li2V2Fe trigonal bipyramids, and  an edgeedge with one O(2)LiV2Fe trigonal pyramid. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent V(1), and one Fe(1) atom to form OLi2V2Fe trigonal bipyramids that share corners with three equivalent O(3)Li2V2Fe trigonal bipyramids, corners with four equivalent O(2)LiV2Fe trigonal pyramids,  an edgeedge with one O(3)Li2V2Fe trigonal bipyramid, and edges with two equivalent O(2)LiV2Fe trigonal pyramids. is represented by the CIF file [CIF]
data_Li2V2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.136
_cell_length_b   5.136
_cell_length_c   10.122
_cell_angle_alpha   87.733
_cell_angle_beta   87.733
_cell_angle_gamma   57.986
_symmetry_Int_Tables_number   1
_cell_volume   226.150
_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  0.193  0.474  0.751  1.0
  Li  Li1  1  0.474  0.193  0.251  1.0
  Li  Li2  1  0.526  0.807  0.749  1.0
  Li  Li3  1  0.807  0.526  0.249  1.0
  V  V4  1  0.157  0.684  0.010  1.0
  V  V5  1  0.684  0.157  0.510  1.0
  V  V6  1  0.316  0.843  0.490  1.0
  V  V7  1  0.843  0.316  0.990  1.0
  Fe  Fe8  1  0.500  0.000  0.000  1.0
  Fe  Fe9  1  0.000  0.500  0.500  1.0
  O  O10  1  0.991  0.816  0.608  1.0
  O  O11  1  0.346  0.486  0.401  1.0
  O  O12  1  0.184  0.009  0.892  1.0
  O  O13  1  0.486  0.346  0.901  1.0
  O  O14  1  0.514  0.654  0.099  1.0
  O  O15  1  0.159  0.330  0.106  1.0
  O  O16  1  0.816  0.991  0.108  1.0
  O  O17  1  0.654  0.514  0.599  1.0
  O  O18  1  0.330  0.159  0.606  1.0
  O  O19  1  0.009  0.184  0.392  1.0
  O  O20  1  0.670  0.841  0.394  1.0
  O  O21  1  0.841  0.670  0.894  1.0
[/CIF]
.