The material structure described by LiVF6 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(11), one F(12), one F(13), one F(5), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share corners with two equivalent V(2)F6 octahedra, corners with two equivalent V(3)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the second Li site, Li(2) is bonded to one F(10), one F(14), one F(15), and one F(2) atom to form LiF4 tetrahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra, and corners with two equivalent V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the third Li site, Li(3) is bonded to one F(16), one F(17), one F(3), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra, and corners with two equivalent V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(10), one F(11), one F(18), one F(5), and one F(7) atom to form VF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  an edgeedge with one Li(1)F6 octahedra. In the second V site, V(2) is bonded to one F(2), one F(3), one F(4), one F(6), one F(8), and one F(9) atom to form VF6 octahedra that share corners with two equivalent Li(1)F6 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, and  a cornercorner with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the third V site, V(3) is bonded to one F(12), one F(13), one F(14), one F(15), one F(16), and one F(17) atom to form VF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with two equivalent Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(2) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(3) and one V(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one V(2) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(3) and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Li(1) and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(2) and one V(1) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Li(1) and one V(1) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the fourteenth F site, F(14) is bonded in a bent 120 degrees geometry to one Li(2) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a bent 120 degrees geometry to one Li(2) and one V(3) atom. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to one Li(3) and one V(3) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one Li(3) and one V(3) atom. In the eighteenth F site, F(18) is bonded in a single-bond geometry to one V(1) atom. is represented by the CIF file [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.662
_cell_length_b   8.662
_cell_length_c   10.088
_cell_angle_alpha   84.989
_cell_angle_beta   84.989
_cell_angle_gamma   62.186
_symmetry_Int_Tables_number   1
_cell_volume   665.925
_cell_formula_units_Z   6
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  0.654  0.341  0.480  1.0
  Li  Li1  1  0.341  0.654  0.980  1.0
  Li  Li2  1  0.919  0.418  0.960  1.0
  Li  Li3  1  0.418  0.919  0.460  1.0
  Li  Li4  1  0.963  0.640  0.437  1.0
  Li  Li5  1  0.640  0.963  0.937  1.0
  V  V6  1  0.998  0.007  0.501  1.0
  V  V7  1  0.341  0.332  0.282  1.0
  V  V8  1  0.007  0.998  0.001  1.0
  V  V9  1  0.332  0.341  0.782  1.0
  V  V10  1  0.662  0.664  0.208  1.0
  V  V11  1  0.664  0.662  0.708  1.0
  F  F12  1  0.080  0.067  0.347  1.0
  F  F13  1  0.067  0.080  0.847  1.0
  F  F14  1  0.410  0.123  0.380  1.0
  F  F15  1  0.421  0.131  0.884  1.0
  F  F16  1  0.250  0.258  0.167  1.0
  F  F17  1  0.258  0.250  0.667  1.0
  F  F18  1  0.780  0.086  0.438  1.0
  F  F19  1  0.131  0.421  0.384  1.0
  F  F20  1  0.547  0.252  0.193  1.0
  F  F21  1  0.793  0.059  0.937  1.0
  F  F22  1  0.123  0.410  0.880  1.0
  F  F23  1  0.544  0.266  0.695  1.0
  F  F24  1  0.431  0.402  0.412  1.0
  F  F25  1  0.935  0.217  0.061  1.0
  F  F26  1  0.266  0.544  0.195  1.0
  F  F27  1  0.402  0.431  0.912  1.0
  F  F28  1  0.909  0.229  0.556  1.0
  F  F29  1  0.252  0.547  0.693  1.0
  F  F30  1  0.728  0.460  0.304  1.0
  F  F31  1  0.059  0.793  0.437  1.0
  F  F32  1  0.575  0.591  0.084  1.0
  F  F33  1  0.760  0.456  0.804  1.0
  F  F34  1  0.086  0.780  0.938  1.0
  F  F35  1  0.591  0.575  0.584  1.0
  F  F36  1  0.456  0.760  0.304  1.0
  F  F37  1  0.871  0.577  0.113  1.0
  F  F38  1  0.229  0.909  0.056  1.0
  F  F39  1  0.460  0.728  0.804  1.0
  F  F40  1  0.872  0.598  0.612  1.0
  F  F41  1  0.217  0.935  0.561  1.0
  F  F42  1  0.753  0.738  0.332  1.0
  F  F43  1  0.738  0.753  0.832  1.0
  F  F44  1  0.598  0.872  0.112  1.0
  F  F45  1  0.577  0.871  0.613  1.0
  F  F46  1  0.932  0.937  0.157  1.0
  F  F47  1  0.937  0.932  0.657  1.0
[/CIF]
.
The material structure described by LiVF6 crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(11), one F(12), one F(13), one F(5), one F(8), and one F(9) atom to form distorted LiF6 octahedra that share corners with two equivalent V(2)F6 octahedra, corners with two equivalent V(3)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the second Li site, Li(2) is bonded to one F(10), one F(14), one F(15), and one F(2) atom to form LiF4 tetrahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra, and corners with two equivalent V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-59°. In the third Li site, Li(3) is bonded to one F(16), one F(17), one F(3), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra, and corners with two equivalent V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(10), one F(11), one F(18), one F(5), and one F(7) atom to form VF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra,  a cornercorner with one Li(3)F4 tetrahedra, and  an edgeedge with one Li(1)F6 octahedra. In the second V site, V(2) is bonded to one F(2), one F(3), one F(4), one F(6), one F(8), and one F(9) atom to form VF6 octahedra that share corners with two equivalent Li(1)F6 octahedra,  a cornercorner with one Li(2)F4 tetrahedra, and  a cornercorner with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-45°. In the third V site, V(3) is bonded to one F(12), one F(13), one F(14), one F(15), one F(16), and one F(17) atom to form VF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with two equivalent Li(2)F4 tetrahedra, and corners with two equivalent Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 36-37°. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(2) and one V(2) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one Li(3) and one V(2) atom. In the fourth F site, F(4) is bonded in a single-bond geometry to one V(2) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(3) and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Li(1) and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one Li(2) and one V(1) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Li(1) and one V(1) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the fourteenth F site, F(14) is bonded in a bent 120 degrees geometry to one Li(2) and one V(3) atom. In the fifteenth F site, F(15) is bonded in a bent 120 degrees geometry to one Li(2) and one V(3) atom. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to one Li(3) and one V(3) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one Li(3) and one V(3) atom. In the eighteenth F site, F(18) is bonded in a single-bond geometry to one V(1) atom. is represented by the CIF file [CIF]
data_LiVF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.662
_cell_length_b   8.662
_cell_length_c   10.088
_cell_angle_alpha   84.989
_cell_angle_beta   84.989
_cell_angle_gamma   62.186
_symmetry_Int_Tables_number   1
_cell_volume   665.925
_cell_formula_units_Z   6
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  0.654  0.341  0.480  1.0
  Li  Li1  1  0.341  0.654  0.980  1.0
  Li  Li2  1  0.919  0.418  0.960  1.0
  Li  Li3  1  0.418  0.919  0.460  1.0
  Li  Li4  1  0.963  0.640  0.437  1.0
  Li  Li5  1  0.640  0.963  0.937  1.0
  V  V6  1  0.998  0.007  0.501  1.0
  V  V7  1  0.341  0.332  0.282  1.0
  V  V8  1  0.007  0.998  0.001  1.0
  V  V9  1  0.332  0.341  0.782  1.0
  V  V10  1  0.662  0.664  0.208  1.0
  V  V11  1  0.664  0.662  0.708  1.0
  F  F12  1  0.080  0.067  0.347  1.0
  F  F13  1  0.067  0.080  0.847  1.0
  F  F14  1  0.410  0.123  0.380  1.0
  F  F15  1  0.421  0.131  0.884  1.0
  F  F16  1  0.250  0.258  0.167  1.0
  F  F17  1  0.258  0.250  0.667  1.0
  F  F18  1  0.780  0.086  0.438  1.0
  F  F19  1  0.131  0.421  0.384  1.0
  F  F20  1  0.547  0.252  0.193  1.0
  F  F21  1  0.793  0.059  0.937  1.0
  F  F22  1  0.123  0.410  0.880  1.0
  F  F23  1  0.544  0.266  0.695  1.0
  F  F24  1  0.431  0.402  0.412  1.0
  F  F25  1  0.935  0.217  0.061  1.0
  F  F26  1  0.266  0.544  0.195  1.0
  F  F27  1  0.402  0.431  0.912  1.0
  F  F28  1  0.909  0.229  0.556  1.0
  F  F29  1  0.252  0.547  0.693  1.0
  F  F30  1  0.728  0.460  0.304  1.0
  F  F31  1  0.059  0.793  0.437  1.0
  F  F32  1  0.575  0.591  0.084  1.0
  F  F33  1  0.760  0.456  0.804  1.0
  F  F34  1  0.086  0.780  0.938  1.0
  F  F35  1  0.591  0.575  0.584  1.0
  F  F36  1  0.456  0.760  0.304  1.0
  F  F37  1  0.871  0.577  0.113  1.0
  F  F38  1  0.229  0.909  0.056  1.0
  F  F39  1  0.460  0.728  0.804  1.0
  F  F40  1  0.872  0.598  0.612  1.0
  F  F41  1  0.217  0.935  0.561  1.0
  F  F42  1  0.753  0.738  0.332  1.0
  F  F43  1  0.738  0.753  0.832  1.0
  F  F44  1  0.598  0.872  0.112  1.0
  F  F45  1  0.577  0.871  0.613  1.0
  F  F46  1  0.932  0.937  0.157  1.0
  F  F47  1  0.937  0.932  0.657  1.0
[/CIF]
.