The structure described by Li2VF4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with five equivalent V(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-74°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(4), and two equivalent F(3) atoms. 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 four equivalent V(1)F6 octahedra and corners with five equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-42°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form distorted corner-sharing FLi3V trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   6.049
_cell_length_c   9.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.398
_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  0.202  0.025  0.783  1.0
  Li  Li1  1  0.814  0.859  0.909  1.0
  Li  Li2  1  0.314  0.641  0.409  1.0
  Li  Li3  1  0.702  0.475  0.283  1.0
  Li  Li4  1  0.202  0.525  0.717  1.0
  Li  Li5  1  0.814  0.359  0.591  1.0
  Li  Li6  1  0.314  0.141  0.091  1.0
  Li  Li7  1  0.702  0.975  0.217  1.0
  V  V8  1  0.670  0.841  0.610  1.0
  V  V9  1  0.170  0.659  0.110  1.0
  V  V10  1  0.670  0.341  0.890  1.0
  V  V11  1  0.170  0.159  0.390  1.0
  F  F12  1  0.830  0.094  0.491  1.0
  F  F13  1  0.050  0.931  0.237  1.0
  F  F14  1  0.200  0.918  0.968  1.0
  F  F15  1  0.490  0.716  0.231  1.0
  F  F16  1  0.990  0.784  0.731  1.0
  F  F17  1  0.700  0.582  0.468  1.0
  F  F18  1  0.550  0.569  0.737  1.0
  F  F19  1  0.330  0.406  0.991  1.0
  F  F20  1  0.830  0.594  0.009  1.0
  F  F21  1  0.050  0.431  0.263  1.0
  F  F22  1  0.200  0.418  0.532  1.0
  F  F23  1  0.490  0.216  0.269  1.0
  F  F24  1  0.990  0.284  0.769  1.0
  F  F25  1  0.700  0.082  0.032  1.0
  F  F26  1  0.550  0.069  0.763  1.0
  F  F27  1  0.330  0.906  0.509  1.0
[/CIF]
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The structure described by Li2VF4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with five equivalent V(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 29-74°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), one F(2), one F(4), and two equivalent F(3) atoms. 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 four equivalent V(1)F6 octahedra and corners with five equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 37-42°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2) and two equivalent V(1) atoms. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form distorted corner-sharing FLi3V trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.416
_cell_length_b   6.049
_cell_length_c   9.841
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   322.398
_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  0.202  0.025  0.783  1.0
  Li  Li1  1  0.814  0.859  0.909  1.0
  Li  Li2  1  0.314  0.641  0.409  1.0
  Li  Li3  1  0.702  0.475  0.283  1.0
  Li  Li4  1  0.202  0.525  0.717  1.0
  Li  Li5  1  0.814  0.359  0.591  1.0
  Li  Li6  1  0.314  0.141  0.091  1.0
  Li  Li7  1  0.702  0.975  0.217  1.0
  V  V8  1  0.670  0.841  0.610  1.0
  V  V9  1  0.170  0.659  0.110  1.0
  V  V10  1  0.670  0.341  0.890  1.0
  V  V11  1  0.170  0.159  0.390  1.0
  F  F12  1  0.830  0.094  0.491  1.0
  F  F13  1  0.050  0.931  0.237  1.0
  F  F14  1  0.200  0.918  0.968  1.0
  F  F15  1  0.490  0.716  0.231  1.0
  F  F16  1  0.990  0.784  0.731  1.0
  F  F17  1  0.700  0.582  0.468  1.0
  F  F18  1  0.550  0.569  0.737  1.0
  F  F19  1  0.330  0.406  0.991  1.0
  F  F20  1  0.830  0.594  0.009  1.0
  F  F21  1  0.050  0.431  0.263  1.0
  F  F22  1  0.200  0.418  0.532  1.0
  F  F23  1  0.490  0.216  0.269  1.0
  F  F24  1  0.990  0.284  0.769  1.0
  F  F25  1  0.700  0.082  0.032  1.0
  F  F26  1  0.550  0.069  0.763  1.0
  F  F27  1  0.330  0.906  0.509  1.0
[/CIF]
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