The material structure described by Li2VF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(12), one F(13), one F(3), one F(34), one F(6), and one F(7) atom to form distorted LiF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  an edgeedge with one Li(9)F6 octahedra,  an edgeedge with one V(2)F6 octahedra,  an edgeedge with one V(4)F6 octahedra, and  an edgeedge with one Li(4)F5 square pyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(11), one F(15), one F(23), one F(26), and one F(5) atom. In the third Li site, Li(3) is bonded to one F(10), one F(14), one F(16), one F(21), and one F(9) atom to form LiF5 square pyramids that share  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(12)F4 tetrahedra,  an edgeedge with one V(3)F6 octahedra, and  an edgeedge with one Li(8)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-47°. In the fourth Li site, Li(4) is bonded to one F(13), one F(17), one F(19), one F(24), and one F(7) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one F(1), one F(14), one F(19), one F(26), and one F(5) atom. In the sixth Li site, Li(6) is bonded to one F(11), one F(18), one F(23), one F(29), one F(32), and one F(36) atom to form distorted LiF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one V(4)F6 octahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-51°. In the seventh Li site, Li(7) is bonded to one F(1), one F(15), one F(20), one F(25), one F(27), and one F(35) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one V(1)F6 octahedra, and  an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the eighth Li site, Li(8) is bonded to one F(16), one F(21), one F(23), one F(27), and one F(28) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  an edgeedge with one V(3)F6 octahedra, and  an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 46-75°. In the ninth Li site, Li(9) is bonded to one F(24), one F(25), one F(3), one F(30), one F(31), and one F(34) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra,  an edgeedge with one V(5)F6 octahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-64°. In the tenth Li site, Li(10) is bonded to one F(20), one F(29), one F(31), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(5)F6 octahedra, and  a cornercorner with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-67°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one F(2), one F(28), one F(30), one F(34), and one F(6) atom. In the twelfth Li site, Li(12) is bonded to one F(10), one F(32), one F(33), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra, and  a cornercorner with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 42-65°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(17), one F(20), one F(30), one F(36), and one F(7) atom to form VF6 octahedra that share  a cornercorner with one Li(1)F6 octahedra,  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(7)F6 octahedra, and  an edgeedge with one Li(4)F5 square pyramid. The corner-sharing octahedral tilt angles range from 35-52°. In the second V site, V(2) is bonded to one F(13), one F(15), one F(3), one F(5), one F(8), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one Li(3)F5 square pyramid,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the third V site, V(3) is bonded to one F(10), one F(14), one F(2), one F(23), one F(27), and one F(35) atom to form VF6 octahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(12)F4 tetrahedra,  an edgeedge with one Li(7)F6 octahedra,  an edgeedge with one Li(3)F5 square pyramid, and  an edgeedge with one Li(8)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the fourth V site, V(4) is bonded to one F(11), one F(12), one F(16), one F(18), one F(4), and one F(6) atom to form VF6 octahedra that share  a cornercorner with one Li(3)F5 square pyramid,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Li(6)F6 octahedra. In the fifth V site, V(5) is bonded to one F(19), one F(21), one F(25), one F(26), one F(31), and one F(33) atom to form VF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(3)F5 square pyramid,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth V site, V(6) is bonded to one F(22), one F(24), one F(28), one F(29), one F(32), and one F(34) atom to form VF6 octahedra that share  a cornercorner with one Li(1)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one Li(6)F6 octahedra, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(7), and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(11) and one V(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Li(9), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Li(12) and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(5), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(11), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted bent 120 degrees geometry to one Li(10) and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(3) and one V(2) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(12), one Li(3), and one V(3) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(6), and one V(4) atom. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(1) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(5), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Li(2), one Li(7), and one V(2) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Li(3), one Li(8), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a water-like geometry to one Li(4) and one V(1) atom. In the eighteenth F site, F(18) is bonded in a water-like geometry to one Li(6) and one V(4) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(4), one Li(5), and one V(5) atom. In the twentieth F site, F(20) is bonded in a trigonal planar geometry to one Li(10), one Li(7), and one V(1) atom. In the twenty-first F site, F(21) is bonded in a distorted T-shaped geometry to one Li(3), one Li(8), and one V(5) atom. In the twenty-second F site, F(22) is bonded in a single-bond geometry to one V(6) atom. In the twenty-third F site, F(23) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(6), one Li(8), and one V(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(9), and one V(6) atom. In the twenty-fifth F site, F(25) is bonded in a trigonal planar geometry to one Li(7), one Li(9), and one V(5) atom. In the twenty-sixth F site, F(26) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one V(5) atom. In the twenty-seventh F site, F(27) is bonded in a trigonal non-coplanar geometry to one Li(7), one Li(8), and one V(3) atom. In the twenty-eighth F site, F(28) is bonded in a trigonal planar geometry to one Li(11), one Li(8), and one V(6) atom. In the twenty-ninth F site, F(29) is bonded in a 3-coordinate geometry to one Li(10), one Li(6), and one V(6) atom. In the thirtieth F site, F(30) is bonded in a trigonal planar geometry to one Li(11), one Li(9), and one V(1) atom. In the thirty-first F site, F(31) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(9), and one V(5) atom. In the thirty-second F site, F(32) is bonded in a trigonal planar geometry to one Li(12), one Li(6), and one V(6) atom. In the thirty-third F site, F(33) is bonded in a bent 150 degrees geometry to one Li(12) and one V(5) atom. In the thirty-fourth F site, F(34) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(11), one Li(9), and one V(6) atom. In the thirty-fifth F site, F(35) is bonded in a water-like geometry to one Li(7) and one V(3) atom. In the thirty-sixth F site, F(36) is bonded in a bent 150 degrees geometry to one Li(6) and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.537
_cell_length_b   8.590
_cell_length_c   10.235
_cell_angle_alpha   85.878
_cell_angle_beta   85.206
_cell_angle_gamma   61.407
_symmetry_Int_Tables_number   1
_cell_volume   656.318
_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  0.125  0.542  0.546  1.0
  Li  Li1  1  0.528  0.118  0.049  1.0
  Li  Li2  1  0.326  0.640  0.030  1.0
  Li  Li3  1  0.379  0.663  0.474  1.0
  Li  Li4  1  0.283  0.002  0.220  1.0
  Li  Li5  1  0.699  0.008  0.771  1.0
  Li  Li6  1  0.802  0.196  0.255  1.0
  Li  Li7  1  0.678  0.372  0.964  1.0
  Li  Li8  1  0.868  0.452  0.454  1.0
  Li  Li9  1  0.649  0.948  0.437  1.0
  Li  Li10  1  0.001  0.283  0.724  1.0
  Li  Li11  1  0.951  0.644  0.935  1.0
  V  V12  1  0.009  0.995  0.504  1.0
  V  V13  1  0.332  0.339  0.294  1.0
  V  V14  1  1.000  0.000  0.001  1.0
  V  V15  1  0.336  0.340  0.790  1.0
  V  V16  1  0.670  0.662  0.204  1.0
  V  V17  1  0.654  0.675  0.709  1.0
  F  F18  1  0.068  0.071  0.338  1.0
  F  F19  1  0.065  0.078  0.846  1.0
  F  F20  1  0.109  0.419  0.392  1.0
  F  F21  1  0.120  0.415  0.887  1.0
  F  F22  1  0.275  0.227  0.165  1.0
  F  F23  1  0.228  0.273  0.667  1.0
  F  F24  1  0.090  0.761  0.448  1.0
  F  F25  1  0.420  0.120  0.382  1.0
  F  F26  1  0.256  0.541  0.192  1.0
  F  F27  1  0.087  0.763  0.947  1.0
  F  F28  1  0.431  0.117  0.884  1.0
  F  F29  1  0.252  0.555  0.692  1.0
  F  F30  1  0.397  0.437  0.425  1.0
  F  F31  1  0.226  0.913  0.071  1.0
  F  F32  1  0.563  0.247  0.197  1.0
  F  F33  1  0.429  0.416  0.928  1.0
  F  F34  1  0.239  0.910  0.551  1.0
  F  F35  1  0.551  0.249  0.699  1.0
  F  F36  1  0.447  0.751  0.300  1.0
  F  F37  1  0.782  0.074  0.428  1.0
  F  F38  1  0.574  0.579  0.077  1.0
  F  F39  1  0.451  0.738  0.802  1.0
  F  F40  1  0.763  0.081  0.934  1.0
  F  F41  1  0.591  0.586  0.569  1.0
  F  F42  1  0.752  0.440  0.300  1.0
  F  F43  1  0.577  0.890  0.123  1.0
  F  F44  1  0.897  0.234  0.066  1.0
  F  F45  1  0.760  0.447  0.804  1.0
  F  F46  1  0.601  0.886  0.612  1.0
  F  F47  1  0.935  0.228  0.564  1.0
  F  F48  1  0.753  0.731  0.343  1.0
  F  F49  1  0.753  0.763  0.829  1.0
  F  F50  1  0.875  0.594  0.105  1.0
  F  F51  1  0.887  0.571  0.615  1.0
  F  F52  1  0.914  0.946  0.155  1.0
  F  F53  1  0.914  0.941  0.658  1.0
[/CIF]
.
The material structure described by Li2VF6 crystallizes in the triclinic P1 space group. There are twelve inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(12), one F(13), one F(3), one F(34), one F(6), and one F(7) atom to form distorted LiF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  an edgeedge with one Li(9)F6 octahedra,  an edgeedge with one V(2)F6 octahedra,  an edgeedge with one V(4)F6 octahedra, and  an edgeedge with one Li(4)F5 square pyramid. The corner-sharing octahedral tilt angles range from 21-49°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(11), one F(15), one F(23), one F(26), and one F(5) atom. In the third Li site, Li(3) is bonded to one F(10), one F(14), one F(16), one F(21), and one F(9) atom to form LiF5 square pyramids that share  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(12)F4 tetrahedra,  an edgeedge with one V(3)F6 octahedra, and  an edgeedge with one Li(8)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 39-47°. In the fourth Li site, Li(4) is bonded to one F(13), one F(17), one F(19), one F(24), and one F(7) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-62°. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one F(1), one F(14), one F(19), one F(26), and one F(5) atom. In the sixth Li site, Li(6) is bonded to one F(11), one F(18), one F(23), one F(29), one F(32), and one F(36) atom to form distorted LiF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one V(4)F6 octahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 35-51°. In the seventh Li site, Li(7) is bonded to one F(1), one F(15), one F(20), one F(25), one F(27), and one F(35) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one V(1)F6 octahedra, and  an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-64°. In the eighth Li site, Li(8) is bonded to one F(16), one F(21), one F(23), one F(27), and one F(28) atom to form distorted LiF5 trigonal bipyramids that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  an edgeedge with one V(3)F6 octahedra, and  an edgeedge with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 46-75°. In the ninth Li site, Li(9) is bonded to one F(24), one F(25), one F(3), one F(30), one F(31), and one F(34) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra,  an edgeedge with one V(5)F6 octahedra, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-64°. In the tenth Li site, Li(10) is bonded to one F(20), one F(29), one F(31), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(5)F6 octahedra, and  a cornercorner with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-67°. In the eleventh Li site, Li(11) is bonded in a 4-coordinate geometry to one F(2), one F(28), one F(30), one F(34), and one F(6) atom. In the twelfth Li site, Li(12) is bonded to one F(10), one F(32), one F(33), and one F(4) atom to form LiF4 tetrahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra, and  a cornercorner with one Li(3)F5 square pyramid. The corner-sharing octahedral tilt angles range from 42-65°. There are six inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(17), one F(20), one F(30), one F(36), and one F(7) atom to form VF6 octahedra that share  a cornercorner with one Li(1)F6 octahedra,  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(7)F6 octahedra, and  an edgeedge with one Li(4)F5 square pyramid. The corner-sharing octahedral tilt angles range from 35-52°. In the second V site, V(2) is bonded to one F(13), one F(15), one F(3), one F(5), one F(8), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(9)F6 octahedra,  a cornercorner with one Li(3)F5 square pyramid,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra, and  an edgeedge with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-50°. In the third V site, V(3) is bonded to one F(10), one F(14), one F(2), one F(23), one F(27), and one F(35) atom to form VF6 octahedra that share  a cornercorner with one Li(6)F6 octahedra,  a cornercorner with one Li(12)F4 tetrahedra,  an edgeedge with one Li(7)F6 octahedra,  an edgeedge with one Li(3)F5 square pyramid, and  an edgeedge with one Li(8)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. In the fourth V site, V(4) is bonded to one F(11), one F(12), one F(16), one F(18), one F(4), and one F(6) atom to form VF6 octahedra that share  a cornercorner with one Li(3)F5 square pyramid,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Li(6)F6 octahedra. In the fifth V site, V(5) is bonded to one F(19), one F(21), one F(25), one F(26), one F(31), and one F(33) atom to form VF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(3)F5 square pyramid,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. In the sixth V site, V(6) is bonded to one F(22), one F(24), one F(28), one F(29), one F(32), and one F(34) atom to form VF6 octahedra that share  a cornercorner with one Li(1)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  a cornercorner with one Li(8)F5 trigonal bipyramid,  an edgeedge with one Li(6)F6 octahedra, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(7), and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(11) and one V(3) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(1), one Li(9), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Li(12) and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(5), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(11), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted bent 120 degrees geometry to one Li(10) and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(3) and one V(2) atom. In the tenth F site, F(10) is bonded in a trigonal planar geometry to one Li(12), one Li(3), and one V(3) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Li(6), and one V(4) atom. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(1) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Li(1), one Li(4), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(3), one Li(5), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Li(2), one Li(7), and one V(2) atom. In the sixteenth F site, F(16) is bonded in a 3-coordinate geometry to one Li(3), one Li(8), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a water-like geometry to one Li(4) and one V(1) atom. In the eighteenth F site, F(18) is bonded in a water-like geometry to one Li(6) and one V(4) atom. In the nineteenth F site, F(19) is bonded in a trigonal planar geometry to one Li(4), one Li(5), and one V(5) atom. In the twentieth F site, F(20) is bonded in a trigonal planar geometry to one Li(10), one Li(7), and one V(1) atom. In the twenty-first F site, F(21) is bonded in a distorted T-shaped geometry to one Li(3), one Li(8), and one V(5) atom. In the twenty-second F site, F(22) is bonded in a single-bond geometry to one V(6) atom. In the twenty-third F site, F(23) is bonded in a distorted trigonal pyramidal geometry to one Li(2), one Li(6), one Li(8), and one V(3) atom. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal planar geometry to one Li(4), one Li(9), and one V(6) atom. In the twenty-fifth F site, F(25) is bonded in a trigonal planar geometry to one Li(7), one Li(9), and one V(5) atom. In the twenty-sixth F site, F(26) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one V(5) atom. In the twenty-seventh F site, F(27) is bonded in a trigonal non-coplanar geometry to one Li(7), one Li(8), and one V(3) atom. In the twenty-eighth F site, F(28) is bonded in a trigonal planar geometry to one Li(11), one Li(8), and one V(6) atom. In the twenty-ninth F site, F(29) is bonded in a 3-coordinate geometry to one Li(10), one Li(6), and one V(6) atom. In the thirtieth F site, F(30) is bonded in a trigonal planar geometry to one Li(11), one Li(9), and one V(1) atom. In the thirty-first F site, F(31) is bonded in a distorted trigonal planar geometry to one Li(10), one Li(9), and one V(5) atom. In the thirty-second F site, F(32) is bonded in a trigonal planar geometry to one Li(12), one Li(6), and one V(6) atom. In the thirty-third F site, F(33) is bonded in a bent 150 degrees geometry to one Li(12) and one V(5) atom. In the thirty-fourth F site, F(34) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(11), one Li(9), and one V(6) atom. In the thirty-fifth F site, F(35) is bonded in a water-like geometry to one Li(7) and one V(3) atom. In the thirty-sixth F site, F(36) is bonded in a bent 150 degrees geometry to one Li(6) and one V(1) atom. is represented by the CIF card [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.537
_cell_length_b   8.590
_cell_length_c   10.235
_cell_angle_alpha   85.878
_cell_angle_beta   85.206
_cell_angle_gamma   61.407
_symmetry_Int_Tables_number   1
_cell_volume   656.318
_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  0.125  0.542  0.546  1.0
  Li  Li1  1  0.528  0.118  0.049  1.0
  Li  Li2  1  0.326  0.640  0.030  1.0
  Li  Li3  1  0.379  0.663  0.474  1.0
  Li  Li4  1  0.283  0.002  0.220  1.0
  Li  Li5  1  0.699  0.008  0.771  1.0
  Li  Li6  1  0.802  0.196  0.255  1.0
  Li  Li7  1  0.678  0.372  0.964  1.0
  Li  Li8  1  0.868  0.452  0.454  1.0
  Li  Li9  1  0.649  0.948  0.437  1.0
  Li  Li10  1  0.001  0.283  0.724  1.0
  Li  Li11  1  0.951  0.644  0.935  1.0
  V  V12  1  0.009  0.995  0.504  1.0
  V  V13  1  0.332  0.339  0.294  1.0
  V  V14  1  1.000  0.000  0.001  1.0
  V  V15  1  0.336  0.340  0.790  1.0
  V  V16  1  0.670  0.662  0.204  1.0
  V  V17  1  0.654  0.675  0.709  1.0
  F  F18  1  0.068  0.071  0.338  1.0
  F  F19  1  0.065  0.078  0.846  1.0
  F  F20  1  0.109  0.419  0.392  1.0
  F  F21  1  0.120  0.415  0.887  1.0
  F  F22  1  0.275  0.227  0.165  1.0
  F  F23  1  0.228  0.273  0.667  1.0
  F  F24  1  0.090  0.761  0.448  1.0
  F  F25  1  0.420  0.120  0.382  1.0
  F  F26  1  0.256  0.541  0.192  1.0
  F  F27  1  0.087  0.763  0.947  1.0
  F  F28  1  0.431  0.117  0.884  1.0
  F  F29  1  0.252  0.555  0.692  1.0
  F  F30  1  0.397  0.437  0.425  1.0
  F  F31  1  0.226  0.913  0.071  1.0
  F  F32  1  0.563  0.247  0.197  1.0
  F  F33  1  0.429  0.416  0.928  1.0
  F  F34  1  0.239  0.910  0.551  1.0
  F  F35  1  0.551  0.249  0.699  1.0
  F  F36  1  0.447  0.751  0.300  1.0
  F  F37  1  0.782  0.074  0.428  1.0
  F  F38  1  0.574  0.579  0.077  1.0
  F  F39  1  0.451  0.738  0.802  1.0
  F  F40  1  0.763  0.081  0.934  1.0
  F  F41  1  0.591  0.586  0.569  1.0
  F  F42  1  0.752  0.440  0.300  1.0
  F  F43  1  0.577  0.890  0.123  1.0
  F  F44  1  0.897  0.234  0.066  1.0
  F  F45  1  0.760  0.447  0.804  1.0
  F  F46  1  0.601  0.886  0.612  1.0
  F  F47  1  0.935  0.228  0.564  1.0
  F  F48  1  0.753  0.731  0.343  1.0
  F  F49  1  0.753  0.763  0.829  1.0
  F  F50  1  0.875  0.594  0.105  1.0
  F  F51  1  0.887  0.571  0.615  1.0
  F  F52  1  0.914  0.946  0.155  1.0
  F  F53  1  0.914  0.941  0.658  1.0
[/CIF]
.