The material described by Li2V(OF)2 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form distorted LiO2F4 octahedra that share corners with four equivalent V(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. O(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent V(1) atoms to form a mixture of edge and corner-sharing OLi3V2 square pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.080
_cell_length_b   5.128
_cell_length_c   5.901
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   109.681
_symmetry_Int_Tables_number   1
_cell_volume   144.754
_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  0.018  0.726  0.352  1.0
  F  F1  1  0.518  0.726  0.648  1.0
  F  F2  1  0.482  0.274  0.352  1.0
  F  F3  1  0.982  0.274  0.648  1.0
  Li  Li4  1  0.250  0.500  0.866  1.0
  Li  Li5  1  0.750  0.500  0.134  1.0
  Li  Li6  1  0.250  0.500  0.392  1.0
  Li  Li7  1  0.750  0.500  0.608  1.0
  O  O8  1  0.026  0.222  0.104  1.0
  O  O9  1  0.474  0.778  0.104  1.0
  O  O10  1  0.526  0.222  0.896  1.0
  O  O11  1  0.974  0.778  0.896  1.0
  V  V12  1  0.250  1.000  0.117  1.0
  V  V13  1  0.750  0.000  0.883  1.0
[/CIF]
.
The material described by Li2V(OF)2 crystallizes in the monoclinic P2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form distorted LiO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles are 7°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form distorted LiO2F4 octahedra that share corners with four equivalent V(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with two equivalent Li(1)O4F2 octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. O(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent V(1) atoms to form a mixture of edge and corner-sharing OLi3V2 square pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.080
_cell_length_b   5.128
_cell_length_c   5.901
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   109.681
_symmetry_Int_Tables_number   1
_cell_volume   144.754
_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  0.018  0.726  0.352  1.0
  F  F1  1  0.518  0.726  0.648  1.0
  F  F2  1  0.482  0.274  0.352  1.0
  F  F3  1  0.982  0.274  0.648  1.0
  Li  Li4  1  0.250  0.500  0.866  1.0
  Li  Li5  1  0.750  0.500  0.134  1.0
  Li  Li6  1  0.250  0.500  0.392  1.0
  Li  Li7  1  0.750  0.500  0.608  1.0
  O  O8  1  0.026  0.222  0.104  1.0
  O  O9  1  0.474  0.778  0.104  1.0
  O  O10  1  0.526  0.222  0.896  1.0
  O  O11  1  0.974  0.778  0.896  1.0
  V  V12  1  0.250  1.000  0.117  1.0
  V  V13  1  0.750  0.000  0.883  1.0
[/CIF]
.