The material structure described by Li4V2F9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F6 octahedra, corners with three equivalent V(1)F6 octahedra, edges with three equivalent V(1)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Li site, Li(2) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent V(1)F6 octahedra, edges with three equivalent Li(2)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. V(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share corners with four equivalent F(1)Li2V2 trigonal pyramids, corners with eight equivalent F(2)Li3V trigonal pyramids, edges with two equivalent F(1)Li2V2 trigonal pyramids, and edges with two equivalent F(2)Li3V trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form distorted FLi3V trigonal pyramids that share corners with four equivalent F(1)Li2V2 trigonal pyramids, corners with eight equivalent F(2)Li3V trigonal pyramids,  an edgeedge with one F(1)Li2V2 trigonal pyramid, and edges with three equivalent F(2)Li3V trigonal pyramids. is represented by the CIF file [CIF]
data_Li4V2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.172
_cell_length_b   5.172
_cell_length_c   13.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   322.843
_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  0.333  0.667  0.178  1.0
  Li  Li1  1  0.667  0.333  0.019  1.0
  Li  Li2  1  0.333  0.667  0.481  1.0
  Li  Li3  1  0.667  0.333  0.322  1.0
  Li  Li4  1  0.333  0.667  0.981  1.0
  Li  Li5  1  0.333  0.667  0.678  1.0
  Li  Li6  1  0.667  0.333  0.519  1.0
  Li  Li7  1  0.667  0.333  0.822  1.0
  V  V8  1  0.000  0.000  0.152  1.0
  V  V9  1  0.000  0.000  0.348  1.0
  V  V10  1  0.000  0.000  0.652  1.0
  V  V11  1  0.000  0.000  0.848  1.0
  F  F12  1  0.689  0.689  0.750  1.0
  F  F13  1  0.328  0.977  0.085  1.0
  F  F14  1  0.672  0.648  0.415  1.0
  F  F15  1  0.000  0.689  0.250  1.0
  F  F16  1  0.023  0.672  0.585  1.0
  F  F17  1  0.977  0.648  0.915  1.0
  F  F18  1  0.311  0.311  0.250  1.0
  F  F19  1  0.648  0.977  0.585  1.0
  F  F20  1  0.352  0.328  0.915  1.0
  F  F21  1  0.648  0.672  0.085  1.0
  F  F22  1  0.352  0.023  0.415  1.0
  F  F23  1  0.311  0.000  0.750  1.0
  F  F24  1  0.023  0.352  0.085  1.0
  F  F25  1  0.977  0.328  0.415  1.0
  F  F26  1  0.000  0.311  0.750  1.0
  F  F27  1  0.328  0.352  0.585  1.0
  F  F28  1  0.672  0.023  0.915  1.0
  F  F29  1  0.689  0.000  0.250  1.0
[/CIF]
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The material structure described by Li4V2F9 is Ilmenite-like structured and crystallizes in the trigonal P-3c1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F6 octahedra, corners with three equivalent V(1)F6 octahedra, edges with three equivalent V(1)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. In the second Li site, Li(2) is bonded to six equivalent F(2) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent V(1)F6 octahedra, edges with three equivalent Li(2)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. V(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-58°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share corners with four equivalent F(1)Li2V2 trigonal pyramids, corners with eight equivalent F(2)Li3V trigonal pyramids, edges with two equivalent F(1)Li2V2 trigonal pyramids, and edges with two equivalent F(2)Li3V trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one V(1) atom to form distorted FLi3V trigonal pyramids that share corners with four equivalent F(1)Li2V2 trigonal pyramids, corners with eight equivalent F(2)Li3V trigonal pyramids,  an edgeedge with one F(1)Li2V2 trigonal pyramid, and edges with three equivalent F(2)Li3V trigonal pyramids. is represented by the CIF file [CIF]
data_Li4V2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.172
_cell_length_b   5.172
_cell_length_c   13.937
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   322.843
_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  0.333  0.667  0.178  1.0
  Li  Li1  1  0.667  0.333  0.019  1.0
  Li  Li2  1  0.333  0.667  0.481  1.0
  Li  Li3  1  0.667  0.333  0.322  1.0
  Li  Li4  1  0.333  0.667  0.981  1.0
  Li  Li5  1  0.333  0.667  0.678  1.0
  Li  Li6  1  0.667  0.333  0.519  1.0
  Li  Li7  1  0.667  0.333  0.822  1.0
  V  V8  1  0.000  0.000  0.152  1.0
  V  V9  1  0.000  0.000  0.348  1.0
  V  V10  1  0.000  0.000  0.652  1.0
  V  V11  1  0.000  0.000  0.848  1.0
  F  F12  1  0.689  0.689  0.750  1.0
  F  F13  1  0.328  0.977  0.085  1.0
  F  F14  1  0.672  0.648  0.415  1.0
  F  F15  1  0.000  0.689  0.250  1.0
  F  F16  1  0.023  0.672  0.585  1.0
  F  F17  1  0.977  0.648  0.915  1.0
  F  F18  1  0.311  0.311  0.250  1.0
  F  F19  1  0.648  0.977  0.585  1.0
  F  F20  1  0.352  0.328  0.915  1.0
  F  F21  1  0.648  0.672  0.085  1.0
  F  F22  1  0.352  0.023  0.415  1.0
  F  F23  1  0.311  0.000  0.750  1.0
  F  F24  1  0.023  0.352  0.085  1.0
  F  F25  1  0.977  0.328  0.415  1.0
  F  F26  1  0.000  0.311  0.750  1.0
  F  F27  1  0.328  0.352  0.585  1.0
  F  F28  1  0.672  0.023  0.915  1.0
  F  F29  1  0.689  0.000  0.250  1.0
[/CIF]
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