The material structure described by Li2VF4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), and two equivalent F(6) atoms to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent V(2)F6 octahedra, corners with two equivalent Li(3)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-72°. In the second Li site, Li(2) is bonded to one F(5), one F(7), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(4)F4 tetrahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-71°. In the third Li site, Li(3) is bonded to one F(3), one F(4), and two equivalent F(8) atoms to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent V(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the fourth Li site, Li(4) is bonded to one F(5), one F(7), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-74°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, and edges with two equivalent V(1)F6 octahedra. In the second V site, V(2) is bonded to one F(5), one F(7), two equivalent F(6), and two equivalent F(8) atoms to form VF6 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(3)F4 tetrahedra, and edges with two equivalent V(2)F6 octahedra. There are eight inequivalent F sites. In the first F site, F(6) is bonded to two equivalent Li(1) and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the second F site, F(7) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one V(2) atom. In the third F site, F(8) is bonded to two equivalent Li(3) and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the fourth F site, F(1) is bonded to two equivalent Li(2) and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the fifth F site, F(2) is bonded to two equivalent Li(4) and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the sixth F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the seventh F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the eighth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.181
_cell_length_b   5.229
_cell_length_c   9.739
_cell_angle_alpha   94.978
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.380
_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
  F  F0  1  0.058  0.380  0.623  1.0
  F  F1  1  0.058  0.120  0.877  1.0
  F  F2  1  0.572  0.601  0.870  1.0
  F  F3  1  0.942  0.880  0.123  1.0
  F  F4  1  0.942  0.620  0.377  1.0
  F  F5  1  0.428  0.399  0.130  1.0
  F  F6  1  0.428  0.101  0.370  1.0
  F  F7  1  0.572  0.899  0.630  1.0
  Li  Li8  1  0.071  0.762  0.926  1.0
  Li  Li9  1  0.929  0.238  0.074  1.0
  Li  Li10  1  0.929  0.262  0.426  1.0
  Li  Li11  1  0.071  0.738  0.574  1.0
  V  V12  1  0.560  0.250  0.750  1.0
  V  V13  1  0.440  0.750  0.250  1.0
[/CIF]
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The material structure described by Li2VF4 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), and two equivalent F(6) atoms to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent V(2)F6 octahedra, corners with two equivalent Li(3)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-72°. In the second Li site, Li(2) is bonded to one F(5), one F(7), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(4)F4 tetrahedra, and  an edgeedge with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-71°. In the third Li site, Li(3) is bonded to one F(3), one F(4), and two equivalent F(8) atoms to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with four equivalent V(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-70°. In the fourth Li site, Li(4) is bonded to one F(5), one F(7), and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and  an edgeedge with one Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 53-74°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(4)F4 tetrahedra, and edges with two equivalent V(1)F6 octahedra. In the second V site, V(2) is bonded to one F(5), one F(7), two equivalent F(6), and two equivalent F(8) atoms to form VF6 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(4)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(3)F4 tetrahedra, and edges with two equivalent V(2)F6 octahedra. There are eight inequivalent F sites. In the first F site, F(6) is bonded to two equivalent Li(1) and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the second F site, F(7) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one V(2) atom. In the third F site, F(8) is bonded to two equivalent Li(3) and two equivalent V(2) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the fourth F site, F(1) is bonded to two equivalent Li(2) and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the fifth F site, F(2) is bonded to two equivalent Li(4) and two equivalent V(1) atoms to form a mixture of distorted edge and corner-sharing FLi2V2 tetrahedra. In the sixth F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the seventh F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Li(3), and one V(1) atom. In the eighth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one Li(4), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.181
_cell_length_b   5.229
_cell_length_c   9.739
_cell_angle_alpha   94.978
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   161.380
_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
  F  F0  1  0.058  0.380  0.623  1.0
  F  F1  1  0.058  0.120  0.877  1.0
  F  F2  1  0.572  0.601  0.870  1.0
  F  F3  1  0.942  0.880  0.123  1.0
  F  F4  1  0.942  0.620  0.377  1.0
  F  F5  1  0.428  0.399  0.130  1.0
  F  F6  1  0.428  0.101  0.370  1.0
  F  F7  1  0.572  0.899  0.630  1.0
  Li  Li8  1  0.071  0.762  0.926  1.0
  Li  Li9  1  0.929  0.238  0.074  1.0
  Li  Li10  1  0.929  0.262  0.426  1.0
  Li  Li11  1  0.071  0.738  0.574  1.0
  V  V12  1  0.560  0.250  0.750  1.0
  V  V13  1  0.440  0.750  0.250  1.0
[/CIF]
.