The compound described by Li4VF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share edges with three equivalent Li(2)F6 octahedra and edges with three equivalent V(1)F6 octahedra. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share edges with six equivalent Li(2)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of edge and corner-sharing FLi4V square pyramids. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi4V trigonal bipyramids. In the third F site, F(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi4V trigonal bipyramids. is represented by the CIF card [CIF]
data_Li4VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.816
_cell_length_b   5.161
_cell_length_c   5.367
_cell_angle_alpha   70.260
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.825
_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  0.833  0.151  0.039  1.0
  Li  Li1  1  0.667  0.651  0.039  1.0
  Li  Li2  1  0.163  0.039  0.449  1.0
  Li  Li3  1  0.337  0.539  0.449  1.0
  Li  Li4  1  0.663  0.461  0.551  1.0
  Li  Li5  1  0.837  0.961  0.551  1.0
  Li  Li6  1  0.333  0.349  0.961  1.0
  Li  Li7  1  0.167  0.849  0.961  1.0
  V  V8  1  0.000  0.500  0.500  1.0
  V  V9  1  0.500  0.000  0.500  1.0
  F  F10  1  0.174  0.465  0.235  1.0
  F  F11  1  0.507  0.423  0.273  1.0
  F  F12  1  0.818  0.374  0.303  1.0
  F  F13  1  0.326  0.965  0.235  1.0
  F  F14  1  0.993  0.923  0.273  1.0
  F  F15  1  0.682  0.874  0.303  1.0
  F  F16  1  0.318  0.126  0.697  1.0
  F  F17  1  0.007  0.077  0.727  1.0
  F  F18  1  0.674  0.035  0.765  1.0
  F  F19  1  0.182  0.626  0.697  1.0
  F  F20  1  0.493  0.577  0.727  1.0
  F  F21  1  0.826  0.535  0.765  1.0
[/CIF]
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The compound described by Li4VF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share edges with three equivalent Li(2)F6 octahedra and edges with three equivalent V(1)F6 octahedra. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share edges with six equivalent Li(2)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of edge and corner-sharing FLi4V square pyramids. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi4V trigonal bipyramids. In the third F site, F(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form a mixture of distorted edge and corner-sharing FLi4V trigonal bipyramids. is represented by the CIF card [CIF]
data_Li4VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.816
_cell_length_b   5.161
_cell_length_c   5.367
_cell_angle_alpha   70.260
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.825
_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  0.833  0.151  0.039  1.0
  Li  Li1  1  0.667  0.651  0.039  1.0
  Li  Li2  1  0.163  0.039  0.449  1.0
  Li  Li3  1  0.337  0.539  0.449  1.0
  Li  Li4  1  0.663  0.461  0.551  1.0
  Li  Li5  1  0.837  0.961  0.551  1.0
  Li  Li6  1  0.333  0.349  0.961  1.0
  Li  Li7  1  0.167  0.849  0.961  1.0
  V  V8  1  0.000  0.500  0.500  1.0
  V  V9  1  0.500  0.000  0.500  1.0
  F  F10  1  0.174  0.465  0.235  1.0
  F  F11  1  0.507  0.423  0.273  1.0
  F  F12  1  0.818  0.374  0.303  1.0
  F  F13  1  0.326  0.965  0.235  1.0
  F  F14  1  0.993  0.923  0.273  1.0
  F  F15  1  0.682  0.874  0.303  1.0
  F  F16  1  0.318  0.126  0.697  1.0
  F  F17  1  0.007  0.077  0.727  1.0
  F  F18  1  0.674  0.035  0.765  1.0
  F  F19  1  0.182  0.626  0.697  1.0
  F  F20  1  0.493  0.577  0.727  1.0
  F  F21  1  0.826  0.535  0.765  1.0
[/CIF]
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