The crystal structure described by Li2VF4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Li(2)F6 octahedra and corners with six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent V(1)F6 octahedra. V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.931
_cell_length_c   8.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.289
_cell_formula_units_Z   4
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  0.253  0.253  0.375  1.0
  Li  Li1  1  0.253  0.747  0.125  1.0
  Li  Li2  1  0.283  0.500  0.750  1.0
  Li  Li3  1  0.500  0.283  0.000  1.0
  Li  Li4  1  0.500  0.717  0.500  1.0
  Li  Li5  1  0.717  0.500  0.250  1.0
  Li  Li6  1  0.747  0.253  0.625  1.0
  Li  Li7  1  0.747  0.747  0.875  1.0
  V  V8  1  0.000  0.268  0.000  1.0
  V  V9  1  0.000  0.732  0.500  1.0
  V  V10  1  0.268  0.000  0.750  1.0
  V  V11  1  0.732  0.000  0.250  1.0
  F  F12  1  0.021  0.254  0.752  1.0
  F  F13  1  0.021  0.746  0.748  1.0
  F  F14  1  0.254  0.021  0.998  1.0
  F  F15  1  0.254  0.979  0.502  1.0
  F  F16  1  0.257  0.499  0.988  1.0
  F  F17  1  0.257  0.501  0.512  1.0
  F  F18  1  0.499  0.257  0.762  1.0
  F  F19  1  0.499  0.743  0.738  1.0
  F  F20  1  0.501  0.257  0.238  1.0
  F  F21  1  0.501  0.743  0.262  1.0
  F  F22  1  0.743  0.501  0.488  1.0
  F  F23  1  0.743  0.499  0.012  1.0
  F  F24  1  0.746  0.979  0.498  1.0
  F  F25  1  0.746  0.021  0.002  1.0
  F  F26  1  0.979  0.254  0.248  1.0
  F  F27  1  0.979  0.746  0.252  1.0
[/CIF]
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The crystal structure described by Li2VF4 is Spinel-like structured and crystallizes in the tetragonal P4_122 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form LiF4 tetrahedra that share corners with six equivalent Li(2)F6 octahedra and corners with six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-61°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Li(2)F6 octahedra, and edges with four equivalent V(1)F6 octahedra. V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Li(2)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.931
_cell_length_b   5.931
_cell_length_c   8.365
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.289
_cell_formula_units_Z   4
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  0.253  0.253  0.375  1.0
  Li  Li1  1  0.253  0.747  0.125  1.0
  Li  Li2  1  0.283  0.500  0.750  1.0
  Li  Li3  1  0.500  0.283  0.000  1.0
  Li  Li4  1  0.500  0.717  0.500  1.0
  Li  Li5  1  0.717  0.500  0.250  1.0
  Li  Li6  1  0.747  0.253  0.625  1.0
  Li  Li7  1  0.747  0.747  0.875  1.0
  V  V8  1  0.000  0.268  0.000  1.0
  V  V9  1  0.000  0.732  0.500  1.0
  V  V10  1  0.268  0.000  0.750  1.0
  V  V11  1  0.732  0.000  0.250  1.0
  F  F12  1  0.021  0.254  0.752  1.0
  F  F13  1  0.021  0.746  0.748  1.0
  F  F14  1  0.254  0.021  0.998  1.0
  F  F15  1  0.254  0.979  0.502  1.0
  F  F16  1  0.257  0.499  0.988  1.0
  F  F17  1  0.257  0.501  0.512  1.0
  F  F18  1  0.499  0.257  0.762  1.0
  F  F19  1  0.499  0.743  0.738  1.0
  F  F20  1  0.501  0.257  0.238  1.0
  F  F21  1  0.501  0.743  0.262  1.0
  F  F22  1  0.743  0.501  0.488  1.0
  F  F23  1  0.743  0.499  0.012  1.0
  F  F24  1  0.746  0.979  0.498  1.0
  F  F25  1  0.746  0.021  0.002  1.0
  F  F26  1  0.979  0.254  0.248  1.0
  F  F27  1  0.979  0.746  0.252  1.0
[/CIF]
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