The crystal structure described by Li2V(OF)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and two equivalent F(4) atoms to form LiO2F2 tetrahedra that share corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with four equivalent Li(5)O2F4 octahedra, and corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent F(3) atoms to form LiO2F2 tetrahedra that share corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent Li(4)O2F4 octahedra, and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share corners with three equivalent Li(4)O2F4 octahedra, corners with three equivalent Li(5)O2F4 octahedra, corners with three equivalent V(1)O4F2 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one F(3), one F(4), and two equivalent F(2) atoms to form LiO2F4 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and edges with three equivalent V(2)O4F2 octahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one F(3), one F(4), and two equivalent F(1) atoms to form LiO2F4 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with three equivalent V(1)O4F2 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(1), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with three equivalent Li(5)O2F4 octahedra. In the second V site, V(2) is bonded to one O(3), one O(4), two equivalent O(2), one F(2), and one F(3) atom to form VO4F2 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with three equivalent Li(4)O2F4 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(1), and one V(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(5), and one V(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(4), and one V(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one V(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Li(5), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   5.926
_cell_length_c   5.955
_cell_angle_alpha   119.360
_cell_angle_beta   118.451
_cell_angle_gamma   90.865
_symmetry_Int_Tables_number   1
_cell_volume   147.419
_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  0.275  0.264  0.033  1.0
  F  F1  1  0.759  0.269  0.033  1.0
  F  F2  1  0.244  0.731  0.968  1.0
  F  F3  1  0.723  0.736  0.968  1.0
  Li  Li4  1  0.129  0.879  0.258  1.0
  Li  Li5  1  0.872  0.122  0.743  1.0
  Li  Li6  1  0.497  0.999  0.994  1.0
  Li  Li7  1  0.498  0.496  0.994  1.0
  O  O8  1  0.742  0.711  0.495  1.0
  O  O9  1  0.752  0.284  0.495  1.0
  O  O10  1  0.259  0.288  0.509  1.0
  O  O11  1  0.249  0.721  0.509  1.0
  V  V12  1  0.001  0.501  0.501  1.0
  V  V13  1  0.500  0.500  0.501  1.0
[/CIF]
.
The crystal structure described by Li2V(OF)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(3) and two equivalent F(4) atoms to form LiO2F2 tetrahedra that share corners with two equivalent Li(4)O2F4 octahedra, corners with two equivalent V(2)O4F2 octahedra, corners with four equivalent Li(5)O2F4 octahedra, and corners with four equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 53-61°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent F(3) atoms to form LiO2F2 tetrahedra that share corners with two equivalent Li(5)O2F4 octahedra, corners with two equivalent V(1)O4F2 octahedra, corners with four equivalent Li(4)O2F4 octahedra, and corners with four equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-65°. In the third Li site, Li(3) is bonded to one O(1), one O(2), one F(1), and one F(2) atom to form LiO2F2 tetrahedra that share corners with three equivalent Li(4)O2F4 octahedra, corners with three equivalent Li(5)O2F4 octahedra, corners with three equivalent V(1)O4F2 octahedra, and corners with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-64°. In the fourth Li site, Li(4) is bonded to one O(2), one O(4), one F(3), one F(4), and two equivalent F(2) atoms to form LiO2F4 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra, and edges with three equivalent V(2)O4F2 octahedra. In the fifth Li site, Li(5) is bonded to one O(1), one O(3), one F(3), one F(4), and two equivalent F(1) atoms to form LiO2F4 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with three equivalent V(1)O4F2 octahedra. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(4), two equivalent O(1), one F(1), and one F(4) atom to form VO4F2 octahedra that share  a cornercorner with one Li(2)O2F2 tetrahedra, corners with two equivalent Li(1)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(4)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with three equivalent Li(5)O2F4 octahedra. In the second V site, V(2) is bonded to one O(3), one O(4), two equivalent O(2), one F(2), and one F(3) atom to form VO4F2 octahedra that share  a cornercorner with one Li(1)O2F2 tetrahedra, corners with two equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Li(3)O2F2 tetrahedra,  an edgeedge with one Li(5)O2F4 octahedra,  an edgeedge with one V(1)O4F2 octahedra,  an edgeedge with one V(2)O4F2 octahedra, and edges with three equivalent Li(4)O2F4 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(5), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(3), one Li(4), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(5), one V(1), and one V(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one V(1), and one V(2) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(5), and one V(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(3), two equivalent Li(4), and one V(2) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one V(2) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), one Li(5), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.763
_cell_length_b   5.926
_cell_length_c   5.955
_cell_angle_alpha   119.360
_cell_angle_beta   118.451
_cell_angle_gamma   90.865
_symmetry_Int_Tables_number   1
_cell_volume   147.419
_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  0.275  0.264  0.033  1.0
  F  F1  1  0.759  0.269  0.033  1.0
  F  F2  1  0.244  0.731  0.968  1.0
  F  F3  1  0.723  0.736  0.968  1.0
  Li  Li4  1  0.129  0.879  0.258  1.0
  Li  Li5  1  0.872  0.122  0.743  1.0
  Li  Li6  1  0.497  0.999  0.994  1.0
  Li  Li7  1  0.498  0.496  0.994  1.0
  O  O8  1  0.742  0.711  0.495  1.0
  O  O9  1  0.752  0.284  0.495  1.0
  O  O10  1  0.259  0.288  0.509  1.0
  O  O11  1  0.249  0.721  0.509  1.0
  V  V12  1  0.001  0.501  0.501  1.0
  V  V13  1  0.500  0.500  0.501  1.0
[/CIF]
.