The material described by Li2VF6 crystallizes in the monoclinic Pc space group. There are two 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(6) atom to form LiF6 octahedra that share corners with six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate 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(1), one Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.200
_cell_length_c   9.215
_cell_angle_alpha   55.992
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.758
_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
  Li  Li0  1  0.238  0.496  0.503  1.0
  Li  Li1  1  0.293  0.717  0.775  1.0
  Li  Li2  1  0.762  0.496  0.003  1.0
  Li  Li3  1  0.707  0.717  0.275  1.0
  V  V4  1  0.250  0.002  0.999  1.0
  V  V5  1  0.750  0.002  0.499  1.0
  F  F6  1  0.192  0.360  0.768  1.0
  F  F7  1  0.942  0.067  0.074  1.0
  F  F8  1  0.925  0.744  0.441  1.0
  F  F9  1  0.435  0.266  0.040  1.0
  F  F10  1  0.464  0.894  0.432  1.0
  F  F11  1  0.671  0.675  0.733  1.0
  F  F12  1  0.808  0.360  0.268  1.0
  F  F13  1  0.058  0.067  0.574  1.0
  F  F14  1  0.075  0.744  0.941  1.0
  F  F15  1  0.565  0.266  0.540  1.0
  F  F16  1  0.536  0.894  0.932  1.0
  F  F17  1  0.329  0.675  0.233  1.0
[/CIF]
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The material described by Li2VF6 crystallizes in the monoclinic Pc space group. There are two 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(6) atom to form LiF6 octahedra that share corners with six equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. V(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VF6 octahedra that share corners with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 33-50°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate 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(1), one Li(2), and one V(1) atom. is represented by the CIF file [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.200
_cell_length_c   9.215
_cell_angle_alpha   55.992
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   207.758
_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
  Li  Li0  1  0.238  0.496  0.503  1.0
  Li  Li1  1  0.293  0.717  0.775  1.0
  Li  Li2  1  0.762  0.496  0.003  1.0
  Li  Li3  1  0.707  0.717  0.275  1.0
  V  V4  1  0.250  0.002  0.999  1.0
  V  V5  1  0.750  0.002  0.499  1.0
  F  F6  1  0.192  0.360  0.768  1.0
  F  F7  1  0.942  0.067  0.074  1.0
  F  F8  1  0.925  0.744  0.441  1.0
  F  F9  1  0.435  0.266  0.040  1.0
  F  F10  1  0.464  0.894  0.432  1.0
  F  F11  1  0.671  0.675  0.733  1.0
  F  F12  1  0.808  0.360  0.268  1.0
  F  F13  1  0.058  0.067  0.574  1.0
  F  F14  1  0.075  0.744  0.941  1.0
  F  F15  1  0.565  0.266  0.540  1.0
  F  F16  1  0.536  0.894  0.932  1.0
  F  F17  1  0.329  0.675  0.233  1.0
[/CIF]
.