The crystal 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(27), one F(33), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(2)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, and  an edgeedge with one Li(12)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Li site, Li(2) 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(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 22-46°. In the third Li site, Li(3) is bonded to one F(11), one F(15), one F(16), one F(23), one F(26), and one F(5) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  an edgeedge with one V(2)F6 octahedra, and  an edgeedge with one V(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-58°. In the fourth Li site, Li(4) is bonded to one F(10), one F(14), one F(16), one F(21), and one F(9) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Li(3)F6 octahedra,  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, and  an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-65°. In the fifth Li site, Li(5) 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(2)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one F(11), one F(18), one F(23), one F(32), and one F(36) atom. 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(3)F6 octahedra,  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(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  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 45-64°. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(21), one F(22), one F(26), and one F(32) atom. 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(5)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(2)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(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 45-63°. In the eleventh Li site, Li(11) is bonded in a 5-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 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,  a cornercorner with one Li(4)F5 square pyramid, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. 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(2)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(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 46-55°. 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(4)F5 square pyramid,  a cornercorner with one Li(5)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(2)F6 octahedra, and  an edgeedge with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-49°. 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(3)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(12)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 are 55°. 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(4)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  an edgeedge with one Li(2)F6 octahedra, and  an edgeedge with one Li(3)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(3)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(5)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. 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(2)F6 octahedra,  a cornercorner with one Li(5)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to 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(2), one Li(9), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(12), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one V(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(11), one Li(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one V(1) atom. In the eighth F site, F(8) is bonded in a 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(4) 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(4), and one V(3) atom. In the eleventh F site, F(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Li(8), and one V(4) atom. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(2) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Li(4), one Li(8), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Li(3), 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(4), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a water-like geometry to one Li(5) 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 bent 150 degrees geometry to one Li(5) and one V(5) atom. In the twentieth F site, F(20) is bonded in a distorted 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(4), one Li(8), and one V(5) atom. In the twenty-second F site, F(22) is bonded in a water-like geometry to one Li(8) and one V(6) atom. In the twenty-third F site, F(23) is bonded in a trigonal planar geometry to one Li(3), one Li(6), and one V(3) atom. In the twenty-fourth F site, F(24) is bonded in a 3-coordinate geometry to one Li(5), 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 T-shaped geometry to one Li(3), one Li(8), and one V(5) atom. In the twenty-seventh F site, F(27) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(7), and one V(3) atom. In the twenty-eighth F site, F(28) is bonded in a bent 120 degrees geometry to one Li(11) and one V(6) atom. In the twenty-ninth F site, F(29) is bonded in a 2-coordinate geometry to one Li(10) 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 3-coordinate 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 distorted rectangular see-saw-like geometry to one Li(12), one Li(6), one Li(8), and one V(6) atom. In the thirty-third F site, F(33) is bonded in a distorted T-shaped geometry to one Li(1), 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(11), one Li(2), 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 Crystallographic Information File (CIF) [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.598
_cell_length_b   8.639
_cell_length_c   10.257
_cell_angle_alpha   84.474
_cell_angle_beta   84.155
_cell_angle_gamma   60.985
_symmetry_Int_Tables_number   1
_cell_volume   661.847
_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  0.061  0.334  0.075  1.0
  Li  Li1  1  0.123  0.543  0.543  1.0
  Li  Li2  1  0.541  0.137  0.050  1.0
  Li  Li3  1  0.338  0.622  0.029  1.0
  Li  Li4  1  0.370  0.669  0.475  1.0
  Li  Li5  1  0.713  0.005  0.772  1.0
  Li  Li6  1  0.800  0.197  0.255  1.0
  Li  Li7  1  0.453  0.880  0.955  1.0
  Li  Li8  1  0.871  0.449  0.452  1.0
  Li  Li9  1  0.652  0.946  0.434  1.0
  Li  Li10  1  0.002  0.277  0.719  1.0
  Li  Li11  1  0.941  0.657  0.931  1.0
  V  V12  1  0.010  0.997  0.499  1.0
  V  V13  1  0.334  0.336  0.297  1.0
  V  V14  1  1.000  0.996  0.001  1.0
  V  V15  1  0.335  0.340  0.791  1.0
  V  V16  1  0.660  0.669  0.205  1.0
  V  V17  1  0.658  0.667  0.706  1.0
  F  F18  1  0.055  0.082  0.339  1.0
  F  F19  1  0.060  0.081  0.845  1.0
  F  F20  1  0.109  0.418  0.391  1.0
  F  F21  1  0.113  0.414  0.896  1.0
  F  F22  1  0.273  0.244  0.159  1.0
  F  F23  1  0.226  0.276  0.671  1.0
  F  F24  1  0.093  0.762  0.448  1.0
  F  F25  1  0.419  0.121  0.386  1.0
  F  F26  1  0.259  0.543  0.194  1.0
  F  F27  1  0.085  0.761  0.948  1.0
  F  F28  1  0.428  0.111  0.890  1.0
  F  F29  1  0.246  0.557  0.695  1.0
  F  F30  1  0.393  0.439  0.426  1.0
  F  F31  1  0.236  0.908  0.051  1.0
  F  F32  1  0.565  0.246  0.201  1.0
  F  F33  1  0.409  0.413  0.928  1.0
  F  F34  1  0.237  0.909  0.554  1.0
  F  F35  1  0.549  0.242  0.698  1.0
  F  F36  1  0.452  0.743  0.304  1.0
  F  F37  1  0.777  0.076  0.429  1.0
  F  F38  1  0.564  0.606  0.075  1.0
  F  F39  1  0.447  0.748  0.811  1.0
  F  F40  1  0.770  0.064  0.935  1.0
  F  F41  1  0.586  0.588  0.572  1.0
  F  F42  1  0.759  0.440  0.296  1.0
  F  F43  1  0.587  0.888  0.106  1.0
  F  F44  1  0.921  0.223  0.072  1.0
  F  F45  1  0.761  0.455  0.800  1.0
  F  F46  1  0.602  0.879  0.613  1.0
  F  F47  1  0.932  0.229  0.563  1.0
  F  F48  1  0.752  0.736  0.337  1.0
  F  F49  1  0.736  0.769  0.834  1.0
  F  F50  1  0.881  0.582  0.105  1.0
  F  F51  1  0.891  0.569  0.607  1.0
  F  F52  1  0.919  0.943  0.159  1.0
  F  F53  1  0.919  0.939  0.656  1.0
[/CIF]
.
The crystal 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(27), one F(33), one F(4), and one F(5) atom to form distorted LiF4 tetrahedra that share  a cornercorner with one Li(3)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(2)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, and  an edgeedge with one Li(12)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-66°. In the second Li site, Li(2) 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(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 22-46°. In the third Li site, Li(3) is bonded to one F(11), one F(15), one F(16), one F(23), one F(26), and one F(5) atom to form distorted LiF6 octahedra that share  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  an edgeedge with one V(2)F6 octahedra, and  an edgeedge with one V(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-58°. In the fourth Li site, Li(4) is bonded to one F(10), one F(14), one F(16), one F(21), and one F(9) atom to form distorted LiF5 square pyramids that share  a cornercorner with one Li(3)F6 octahedra,  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, and  an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-65°. In the fifth Li site, Li(5) 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(2)F6 octahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 38-62°. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one F(11), one F(18), one F(23), one F(32), and one F(36) atom. 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(3)F6 octahedra,  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(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  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 45-64°. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one F(11), one F(14), one F(21), one F(22), one F(26), and one F(32) atom. 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(5)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(2)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(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 45-63°. In the eleventh Li site, Li(11) is bonded in a 5-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 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,  a cornercorner with one Li(4)F5 square pyramid, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-55°. 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(2)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(5)F5 square pyramid. The corner-sharing octahedral tilt angles range from 46-55°. 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(4)F5 square pyramid,  a cornercorner with one Li(5)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  an edgeedge with one Li(2)F6 octahedra, and  an edgeedge with one Li(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-49°. 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(3)F6 octahedra,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(12)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 are 55°. 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(4)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra,  an edgeedge with one Li(2)F6 octahedra, and  an edgeedge with one Li(3)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(3)F6 octahedra,  a cornercorner with one Li(7)F6 octahedra,  a cornercorner with one Li(4)F5 square pyramid,  a cornercorner with one Li(5)F5 square pyramid,  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles range from 19-45°. 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(2)F6 octahedra,  a cornercorner with one Li(5)F5 square pyramid,  a cornercorner with one Li(10)F4 tetrahedra,  a cornercorner with one Li(12)F4 tetrahedra, and  an edgeedge with one Li(9)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are thirty-six inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to 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(2), one Li(9), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(12), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one V(2) atom. In the sixth F site, F(6) is bonded in a 3-coordinate geometry to one Li(11), one Li(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one V(1) atom. In the eighth F site, F(8) is bonded in a 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(4) 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(4), and one V(3) atom. In the eleventh F site, F(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(3), one Li(6), one Li(8), and one V(4) atom. In the twelfth F site, F(12) is bonded in a water-like geometry to one Li(2) and one V(4) atom. In the thirteenth F site, F(13) is bonded in a distorted T-shaped geometry to one Li(2), one Li(5), and one V(2) atom. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Li(4), one Li(8), and one V(3) atom. In the fifteenth F site, F(15) is bonded in a trigonal planar geometry to one Li(3), 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(4), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a water-like geometry to one Li(5) 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 bent 150 degrees geometry to one Li(5) and one V(5) atom. In the twentieth F site, F(20) is bonded in a distorted 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(4), one Li(8), and one V(5) atom. In the twenty-second F site, F(22) is bonded in a water-like geometry to one Li(8) and one V(6) atom. In the twenty-third F site, F(23) is bonded in a trigonal planar geometry to one Li(3), one Li(6), and one V(3) atom. In the twenty-fourth F site, F(24) is bonded in a 3-coordinate geometry to one Li(5), 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 T-shaped geometry to one Li(3), one Li(8), and one V(5) atom. In the twenty-seventh F site, F(27) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(7), and one V(3) atom. In the twenty-eighth F site, F(28) is bonded in a bent 120 degrees geometry to one Li(11) and one V(6) atom. In the twenty-ninth F site, F(29) is bonded in a 2-coordinate geometry to one Li(10) 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 3-coordinate 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 distorted rectangular see-saw-like geometry to one Li(12), one Li(6), one Li(8), and one V(6) atom. In the thirty-third F site, F(33) is bonded in a distorted T-shaped geometry to one Li(1), 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(11), one Li(2), 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 Crystallographic Information File (CIF) [CIF]
data_Li2VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.598
_cell_length_b   8.639
_cell_length_c   10.257
_cell_angle_alpha   84.474
_cell_angle_beta   84.155
_cell_angle_gamma   60.985
_symmetry_Int_Tables_number   1
_cell_volume   661.847
_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  0.061  0.334  0.075  1.0
  Li  Li1  1  0.123  0.543  0.543  1.0
  Li  Li2  1  0.541  0.137  0.050  1.0
  Li  Li3  1  0.338  0.622  0.029  1.0
  Li  Li4  1  0.370  0.669  0.475  1.0
  Li  Li5  1  0.713  0.005  0.772  1.0
  Li  Li6  1  0.800  0.197  0.255  1.0
  Li  Li7  1  0.453  0.880  0.955  1.0
  Li  Li8  1  0.871  0.449  0.452  1.0
  Li  Li9  1  0.652  0.946  0.434  1.0
  Li  Li10  1  0.002  0.277  0.719  1.0
  Li  Li11  1  0.941  0.657  0.931  1.0
  V  V12  1  0.010  0.997  0.499  1.0
  V  V13  1  0.334  0.336  0.297  1.0
  V  V14  1  1.000  0.996  0.001  1.0
  V  V15  1  0.335  0.340  0.791  1.0
  V  V16  1  0.660  0.669  0.205  1.0
  V  V17  1  0.658  0.667  0.706  1.0
  F  F18  1  0.055  0.082  0.339  1.0
  F  F19  1  0.060  0.081  0.845  1.0
  F  F20  1  0.109  0.418  0.391  1.0
  F  F21  1  0.113  0.414  0.896  1.0
  F  F22  1  0.273  0.244  0.159  1.0
  F  F23  1  0.226  0.276  0.671  1.0
  F  F24  1  0.093  0.762  0.448  1.0
  F  F25  1  0.419  0.121  0.386  1.0
  F  F26  1  0.259  0.543  0.194  1.0
  F  F27  1  0.085  0.761  0.948  1.0
  F  F28  1  0.428  0.111  0.890  1.0
  F  F29  1  0.246  0.557  0.695  1.0
  F  F30  1  0.393  0.439  0.426  1.0
  F  F31  1  0.236  0.908  0.051  1.0
  F  F32  1  0.565  0.246  0.201  1.0
  F  F33  1  0.409  0.413  0.928  1.0
  F  F34  1  0.237  0.909  0.554  1.0
  F  F35  1  0.549  0.242  0.698  1.0
  F  F36  1  0.452  0.743  0.304  1.0
  F  F37  1  0.777  0.076  0.429  1.0
  F  F38  1  0.564  0.606  0.075  1.0
  F  F39  1  0.447  0.748  0.811  1.0
  F  F40  1  0.770  0.064  0.935  1.0
  F  F41  1  0.586  0.588  0.572  1.0
  F  F42  1  0.759  0.440  0.296  1.0
  F  F43  1  0.587  0.888  0.106  1.0
  F  F44  1  0.921  0.223  0.072  1.0
  F  F45  1  0.761  0.455  0.800  1.0
  F  F46  1  0.602  0.879  0.613  1.0
  F  F47  1  0.932  0.229  0.563  1.0
  F  F48  1  0.752  0.736  0.337  1.0
  F  F49  1  0.736  0.769  0.834  1.0
  F  F50  1  0.881  0.582  0.105  1.0
  F  F51  1  0.891  0.569  0.607  1.0
  F  F52  1  0.919  0.943  0.159  1.0
  F  F53  1  0.919  0.939  0.656  1.0
[/CIF]
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