The structure described by Li3VF6 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. There are three 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 distorted LiF6 pentagonal pyramids that share  a cornercorner with one Li(3)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one V(1)F6 octahedra,  an edgeedge with one Li(2)F4 trigonal pyramid, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form distorted LiF4 trigonal pyramids that share corners with four equivalent Li(3)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F6 pentagonal pyramids, and  an edgeedge with one Li(1)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 49-73°. In the third Li site, Li(3) 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  a cornercorner with one Li(1)F6 pentagonal pyramid, corners with four equivalent Li(2)F4 trigonal pyramids, edges with three equivalent V(1)F6 octahedra,  an edgeedge with one Li(1)F6 pentagonal pyramid, and  a faceface with one Li(1)F6 pentagonal pyramid. 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 four equivalent Li(1)F6 pentagonal pyramids, corners with four equivalent Li(2)F4 trigonal pyramids, edges with three equivalent Li(3)F6 octahedra, and  an edgeedge with one Li(1)F6 pentagonal pyramid. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one V(1) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one V(1) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Li3VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.669
_cell_length_b   5.168
_cell_length_c   5.324
_cell_angle_alpha   69.130
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.891
_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  0.163  0.419  0.011  1.0
  Li  Li1  1  0.338  0.903  0.106  1.0
  Li  Li2  1  0.660  0.798  0.453  1.0
  Li  Li3  1  0.160  0.202  0.547  1.0
  Li  Li4  1  0.663  0.581  0.989  1.0
  Li  Li5  1  0.838  0.097  0.894  1.0
  V  V6  1  0.999  0.748  0.482  1.0
  V  V7  1  0.499  0.252  0.518  1.0
  F  F8  1  0.829  0.749  0.227  1.0
  F  F9  1  0.502  0.653  0.276  1.0
  F  F10  1  0.162  0.644  0.279  1.0
  F  F11  1  0.649  0.205  0.263  1.0
  F  F12  1  0.026  0.142  0.268  1.0
  F  F13  1  0.334  0.176  0.296  1.0
  F  F14  1  0.662  0.356  0.721  1.0
  F  F15  1  0.002  0.347  0.724  1.0
  F  F16  1  0.329  0.251  0.773  1.0
  F  F17  1  0.834  0.824  0.704  1.0
  F  F18  1  0.526  0.858  0.732  1.0
  F  F19  1  0.149  0.795  0.737  1.0
[/CIF]
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The structure described by Li3VF6 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. There are three 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 distorted LiF6 pentagonal pyramids that share  a cornercorner with one Li(3)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Li(3)F6 octahedra,  an edgeedge with one V(1)F6 octahedra,  an edgeedge with one Li(2)F4 trigonal pyramid, and  a faceface with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 17-46°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form distorted LiF4 trigonal pyramids that share corners with four equivalent Li(3)F6 octahedra, corners with four equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F6 pentagonal pyramids, and  an edgeedge with one Li(1)F6 pentagonal pyramid. The corner-sharing octahedral tilt angles range from 49-73°. In the third Li site, Li(3) 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  a cornercorner with one Li(1)F6 pentagonal pyramid, corners with four equivalent Li(2)F4 trigonal pyramids, edges with three equivalent V(1)F6 octahedra,  an edgeedge with one Li(1)F6 pentagonal pyramid, and  a faceface with one Li(1)F6 pentagonal pyramid. 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 four equivalent Li(1)F6 pentagonal pyramids, corners with four equivalent Li(2)F4 trigonal pyramids, edges with three equivalent Li(3)F6 octahedra, and  an edgeedge with one Li(1)F6 pentagonal pyramid. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one V(1) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(1), one Li(3), and one V(1) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. is represented by the CIF card [CIF]
data_Li3VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.669
_cell_length_b   5.168
_cell_length_c   5.324
_cell_angle_alpha   69.130
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   222.891
_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  0.163  0.419  0.011  1.0
  Li  Li1  1  0.338  0.903  0.106  1.0
  Li  Li2  1  0.660  0.798  0.453  1.0
  Li  Li3  1  0.160  0.202  0.547  1.0
  Li  Li4  1  0.663  0.581  0.989  1.0
  Li  Li5  1  0.838  0.097  0.894  1.0
  V  V6  1  0.999  0.748  0.482  1.0
  V  V7  1  0.499  0.252  0.518  1.0
  F  F8  1  0.829  0.749  0.227  1.0
  F  F9  1  0.502  0.653  0.276  1.0
  F  F10  1  0.162  0.644  0.279  1.0
  F  F11  1  0.649  0.205  0.263  1.0
  F  F12  1  0.026  0.142  0.268  1.0
  F  F13  1  0.334  0.176  0.296  1.0
  F  F14  1  0.662  0.356  0.721  1.0
  F  F15  1  0.002  0.347  0.724  1.0
  F  F16  1  0.329  0.251  0.773  1.0
  F  F17  1  0.834  0.824  0.704  1.0
  F  F18  1  0.526  0.858  0.732  1.0
  F  F19  1  0.149  0.795  0.737  1.0
[/CIF]
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