The material described by Li3V2(O2F)2 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Li(2)OF3 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, and edges with two equivalent Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 47-65°. In the second Li site, Li(2) is bonded to one O(4), one F(3), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(4)OF3 tetrahedra, and edges with two equivalent Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 49-64°. In the third Li site, Li(3) is bonded to one O(6), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with three equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Li(2)OF3 tetrahedra, and  an edgeedge with one Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 48-65°. In the fourth Li site, Li(4) is bonded to one O(5), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(2)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Li(1)OF3 tetrahedra, and  an edgeedge with one Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(1)OF3 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(3) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one V(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(3), and two equivalent Li(4) atoms to form distorted edge-sharing FLi5 trigonal bipyramids. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(3), and two equivalent Li(4) atoms to form distorted edge-sharing FLi5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.143
_cell_length_b   8.182
_cell_length_c   6.104
_cell_angle_alpha   89.979
_cell_angle_beta   90.043
_cell_angle_gamma   109.393
_symmetry_Int_Tables_number   1
_cell_volume   242.283
_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  0.930  0.618  0.250  1.0
  Li  Li1  1  0.065  0.381  0.750  1.0
  Li  Li2  1  0.386  0.620  0.001  1.0
  Li  Li3  1  0.607  0.381  0.999  1.0
  Li  Li4  1  0.387  0.620  0.500  1.0
  Li  Li5  1  0.607  0.381  0.501  1.0
  V  V6  1  0.504  0.002  0.250  1.0
  V  V7  1  0.502  0.999  0.750  1.0
  V  V8  1  0.003  1.000  0.500  1.0
  V  V9  1  0.003  1.000  1.000  1.0
  O  O10  1  0.883  0.122  0.250  1.0
  O  O11  1  0.122  0.877  0.750  1.0
  O  O12  1  0.121  0.864  0.249  1.0
  O  O13  1  0.885  0.134  0.750  1.0
  O  O14  1  0.415  0.135  0.003  1.0
  O  O15  1  0.590  0.865  0.997  1.0
  O  O16  1  0.415  0.136  0.497  1.0
  O  O17  1  0.590  0.865  0.503  1.0
  F  F18  1  0.996  0.499  0.000  1.0
  F  F19  1  0.996  0.499  0.500  1.0
  F  F20  1  0.535  0.518  0.250  1.0
  F  F21  1  0.458  0.482  0.750  1.0
[/CIF]
.
The material described by Li3V2(O2F)2 crystallizes in the monoclinic Pm space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Li(2)OF3 tetrahedra, corners with four equivalent Li(3)OF3 tetrahedra, and edges with two equivalent Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 47-65°. In the second Li site, Li(2) is bonded to one O(4), one F(3), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(4)OF3 tetrahedra, and edges with two equivalent Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 49-64°. In the third Li site, Li(3) is bonded to one O(6), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with three equivalent Li(4)OF3 tetrahedra,  an edgeedge with one Li(2)OF3 tetrahedra, and  an edgeedge with one Li(4)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 48-65°. In the fourth Li site, Li(4) is bonded to one O(5), one F(1), one F(2), and one F(3) atom to form LiOF3 tetrahedra that share  a cornercorner with one V(1)O6 octahedra,  a cornercorner with one V(2)O6 octahedra,  a cornercorner with one V(3)O6 octahedra, corners with two equivalent Li(2)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra, corners with three equivalent Li(3)OF3 tetrahedra,  an edgeedge with one Li(1)OF3 tetrahedra, and  an edgeedge with one Li(3)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 50-64°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(3), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(1)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. In the second V site, V(2) is bonded to one O(2), one O(4), two equivalent O(5), and two equivalent O(6) atoms to form VO6 octahedra that share  a cornercorner with one Li(2)OF3 tetrahedra, corners with two equivalent Li(3)OF3 tetrahedra, corners with two equivalent Li(4)OF3 tetrahedra, edges with two equivalent V(1)O6 octahedra, and edges with four equivalent V(3)O6 octahedra. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(1)OF3 tetrahedra,  a cornercorner with one Li(2)OF3 tetrahedra,  a cornercorner with one Li(3)OF3 tetrahedra,  a cornercorner with one Li(4)OF3 tetrahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with two equivalent V(3)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1) and two equivalent V(3) atoms. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one V(2) and two equivalent V(3) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(1), and two equivalent V(3) atoms. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one V(2), and two equivalent V(3) atoms. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one V(1), one V(2), and one V(3) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one V(1), one V(2), and one V(3) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(1), one Li(2), one Li(3), and one Li(4) atom. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(3), and two equivalent Li(4) atoms to form distorted edge-sharing FLi5 trigonal bipyramids. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(3), and two equivalent Li(4) atoms to form distorted edge-sharing FLi5 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.143
_cell_length_b   8.182
_cell_length_c   6.104
_cell_angle_alpha   89.979
_cell_angle_beta   90.043
_cell_angle_gamma   109.393
_symmetry_Int_Tables_number   1
_cell_volume   242.283
_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  0.930  0.618  0.250  1.0
  Li  Li1  1  0.065  0.381  0.750  1.0
  Li  Li2  1  0.386  0.620  0.001  1.0
  Li  Li3  1  0.607  0.381  0.999  1.0
  Li  Li4  1  0.387  0.620  0.500  1.0
  Li  Li5  1  0.607  0.381  0.501  1.0
  V  V6  1  0.504  0.002  0.250  1.0
  V  V7  1  0.502  0.999  0.750  1.0
  V  V8  1  0.003  1.000  0.500  1.0
  V  V9  1  0.003  1.000  1.000  1.0
  O  O10  1  0.883  0.122  0.250  1.0
  O  O11  1  0.122  0.877  0.750  1.0
  O  O12  1  0.121  0.864  0.249  1.0
  O  O13  1  0.885  0.134  0.750  1.0
  O  O14  1  0.415  0.135  0.003  1.0
  O  O15  1  0.590  0.865  0.997  1.0
  O  O16  1  0.415  0.136  0.497  1.0
  O  O17  1  0.590  0.865  0.503  1.0
  F  F18  1  0.996  0.499  0.000  1.0
  F  F19  1  0.996  0.499  0.500  1.0
  F  F20  1  0.535  0.518  0.250  1.0
  F  F21  1  0.458  0.482  0.750  1.0
[/CIF]
.