The compound described by Li2VF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second Li site, Li(2) is bonded to one F(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the fourth Li site, Li(4) is bonded to two equivalent F(6), two equivalent F(7), and two equivalent F(9) atoms to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(2), one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form VF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and corners with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(9) atoms to form VF6 octahedra that share  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one V(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(3), one Li(4), and one V(1) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(4), and one V(2) atom. is represented by the CIF card [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.709
_cell_length_b   8.763
_cell_length_c   4.530
_cell_angle_alpha   89.667
_cell_angle_beta   90.000
_cell_angle_gamma   119.794
_symmetry_Int_Tables_number   1
_cell_volume   300.024
_cell_formula_units_Z   3
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  0.998  0.655  0.002  1.0
  Li  Li1  1  0.002  0.345  0.998  1.0
  Li  Li2  1  0.343  0.345  0.998  1.0
  Li  Li3  1  0.345  0.000  0.000  1.0
  Li  Li4  1  0.657  0.655  0.002  1.0
  Li  Li5  1  0.655  0.000  0.000  1.0
  V  V6  1  0.333  0.667  0.497  1.0
  V  V7  1  0.001  0.000  0.000  1.0
  V  V8  1  0.666  0.333  0.503  1.0
  F  F9  1  0.106  0.894  0.214  1.0
  F  F10  1  0.130  0.564  0.254  1.0
  F  F11  1  0.234  0.768  0.736  1.0
  F  F12  1  0.106  0.213  0.212  1.0
  F  F13  1  0.231  0.462  0.741  1.0
  F  F14  1  0.437  0.873  0.249  1.0
  F  F15  1  0.213  0.106  0.786  1.0
  F  F16  1  0.534  0.768  0.736  1.0
  F  F17  1  0.434  0.564  0.254  1.0
  F  F18  1  0.566  0.436  0.746  1.0
  F  F19  1  0.466  0.232  0.264  1.0
  F  F20  1  0.787  0.894  0.214  1.0
  F  F21  1  0.563  0.127  0.751  1.0
  F  F22  1  0.894  0.787  0.788  1.0
  F  F23  1  0.769  0.538  0.259  1.0
  F  F24  1  0.766  0.232  0.264  1.0
  F  F25  1  0.870  0.436  0.746  1.0
  F  F26  1  0.893  0.106  0.786  1.0
[/CIF]
.
The compound described by Li2VF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second Li site, Li(2) is bonded to one F(2), one F(4), one F(5), one F(7), one F(8), and one F(9) atom to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the third Li site, Li(3) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(6) atoms to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. In the fourth Li site, Li(4) is bonded to two equivalent F(6), two equivalent F(7), and two equivalent F(9) atoms to form LiF6 octahedra that share corners with four equivalent V(1)F6 octahedra,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-47°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(2), one F(3), one F(5), one F(6), one F(7), and one F(8) atom to form VF6 octahedra that share corners with two equivalent Li(3)F6 octahedra, corners with two equivalent Li(4)F6 octahedra, corners with four equivalent Li(1)F6 octahedra, and corners with four equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(4), and two equivalent F(9) atoms to form VF6 octahedra that share  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one Li(4)F6 octahedra, edges with two equivalent Li(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one V(2) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the sixth F site, F(6) is bonded in a distorted T-shaped geometry to one Li(3), one Li(4), and one V(1) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(2), one Li(4), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(4), and one V(2) atom. is represented by the CIF card [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.709
_cell_length_b   8.763
_cell_length_c   4.530
_cell_angle_alpha   89.667
_cell_angle_beta   90.000
_cell_angle_gamma   119.794
_symmetry_Int_Tables_number   1
_cell_volume   300.024
_cell_formula_units_Z   3
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  0.998  0.655  0.002  1.0
  Li  Li1  1  0.002  0.345  0.998  1.0
  Li  Li2  1  0.343  0.345  0.998  1.0
  Li  Li3  1  0.345  0.000  0.000  1.0
  Li  Li4  1  0.657  0.655  0.002  1.0
  Li  Li5  1  0.655  0.000  0.000  1.0
  V  V6  1  0.333  0.667  0.497  1.0
  V  V7  1  0.001  0.000  0.000  1.0
  V  V8  1  0.666  0.333  0.503  1.0
  F  F9  1  0.106  0.894  0.214  1.0
  F  F10  1  0.130  0.564  0.254  1.0
  F  F11  1  0.234  0.768  0.736  1.0
  F  F12  1  0.106  0.213  0.212  1.0
  F  F13  1  0.231  0.462  0.741  1.0
  F  F14  1  0.437  0.873  0.249  1.0
  F  F15  1  0.213  0.106  0.786  1.0
  F  F16  1  0.534  0.768  0.736  1.0
  F  F17  1  0.434  0.564  0.254  1.0
  F  F18  1  0.566  0.436  0.746  1.0
  F  F19  1  0.466  0.232  0.264  1.0
  F  F20  1  0.787  0.894  0.214  1.0
  F  F21  1  0.563  0.127  0.751  1.0
  F  F22  1  0.894  0.787  0.788  1.0
  F  F23  1  0.769  0.538  0.259  1.0
  F  F24  1  0.766  0.232  0.264  1.0
  F  F25  1  0.870  0.436  0.746  1.0
  F  F26  1  0.893  0.106  0.786  1.0
[/CIF]
.