The material described by Li3VOF6 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one O(1), one F(2), one F(4), two equivalent F(1), and two equivalent F(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted LiOF6 pentagonal bipyramids that share corners with five equivalent V(1)OF6 pentagonal bipyramids and  an edgeedge with one V(1)OF6 pentagonal bipyramid. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one O(1), one F(2), one F(4), two equivalent F(3), and two equivalent F(5) atoms. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VOF6 pentagonal bipyramids that share corners with five equivalent Li(2)OF6 pentagonal bipyramids and  an edgeedge with one Li(2)OF6 pentagonal bipyramid. O(1) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of corner and edge-sharing FLi3V tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate 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(2), two equivalent Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(3), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the sixth F site, F(6) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. is represented by the CIF file [CIF]
data_Li3VOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.216
_cell_length_c   16.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.739
_cell_formula_units_Z   4
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  0.201  0.492  1.000  1.0
  Li  Li1  1  0.233  0.991  0.876  1.0
  Li  Li2  1  0.235  0.469  0.255  1.0
  Li  Li3  1  0.265  0.531  0.755  1.0
  Li  Li4  1  0.267  0.009  0.376  1.0
  Li  Li5  1  0.299  0.508  0.500  1.0
  Li  Li6  1  0.701  0.008  0.000  1.0
  Li  Li7  1  0.733  0.509  0.124  1.0
  Li  Li8  1  0.735  0.031  0.745  1.0
  Li  Li9  1  0.765  0.969  0.245  1.0
  Li  Li10  1  0.767  0.491  0.624  1.0
  Li  Li11  1  0.799  0.992  0.500  1.0
  V  V12  1  0.245  0.004  0.624  1.0
  V  V13  1  0.255  0.996  0.124  1.0
  V  V14  1  0.745  0.496  0.376  1.0
  V  V15  1  0.755  0.504  0.876  1.0
  O  O16  1  0.014  0.340  0.391  1.0
  O  O17  1  0.486  0.660  0.891  1.0
  O  O18  1  0.514  0.160  0.609  1.0
  O  O19  1  0.986  0.840  0.109  1.0
  F  F20  1  0.043  0.262  0.557  1.0
  F  F21  1  0.096  0.331  0.862  1.0
  F  F22  1  0.081  0.242  0.699  1.0
  F  F23  1  0.125  0.343  0.123  1.0
  F  F24  1  0.136  0.086  0.241  1.0
  F  F25  1  0.213  0.879  0.509  1.0
  F  F26  1  0.287  0.121  0.009  1.0
  F  F27  1  0.364  0.914  0.741  1.0
  F  F28  1  0.375  0.657  0.623  1.0
  F  F29  1  0.419  0.758  0.199  1.0
  F  F30  1  0.404  0.669  0.362  1.0
  F  F31  1  0.457  0.738  0.057  1.0
  F  F32  1  0.543  0.238  0.443  1.0
  F  F33  1  0.596  0.169  0.138  1.0
  F  F34  1  0.581  0.258  0.301  1.0
  F  F35  1  0.625  0.157  0.877  1.0
  F  F36  1  0.636  0.414  0.759  1.0
  F  F37  1  0.713  0.621  0.491  1.0
  F  F38  1  0.787  0.379  0.991  1.0
  F  F39  1  0.864  0.586  0.259  1.0
  F  F40  1  0.875  0.843  0.377  1.0
  F  F41  1  0.919  0.742  0.801  1.0
  F  F42  1  0.904  0.831  0.638  1.0
  F  F43  1  0.957  0.762  0.943  1.0
[/CIF]
.
The material described by Li3VOF6 crystallizes in the orthorhombic P2_12_12_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 7-coordinate geometry to one O(1), one F(2), one F(4), two equivalent F(1), and two equivalent F(6) atoms. In the second Li site, Li(2) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted LiOF6 pentagonal bipyramids that share corners with five equivalent V(1)OF6 pentagonal bipyramids and  an edgeedge with one V(1)OF6 pentagonal bipyramid. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to one O(1), one F(2), one F(4), two equivalent F(3), and two equivalent F(5) atoms. V(1) is bonded to one O(1), one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VOF6 pentagonal bipyramids that share corners with five equivalent Li(2)OF6 pentagonal bipyramids and  an edgeedge with one Li(2)OF6 pentagonal bipyramid. O(1) is bonded in a 1-coordinate geometry to one Li(1), one Li(2), one Li(3), and one V(1) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of corner and edge-sharing FLi3V tetrahedra. In the second F site, F(2) is bonded in a 4-coordinate 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(2), two equivalent Li(3), and one V(1) atom. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), one Li(3), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(2), two equivalent Li(3), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. In the sixth F site, F(6) is bonded to one Li(2), two equivalent Li(1), and one V(1) atom to form a mixture of distorted corner and edge-sharing FLi3V tetrahedra. is represented by the CIF file [CIF]
data_Li3VOF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.216
_cell_length_c   16.127
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.739
_cell_formula_units_Z   4
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  0.201  0.492  1.000  1.0
  Li  Li1  1  0.233  0.991  0.876  1.0
  Li  Li2  1  0.235  0.469  0.255  1.0
  Li  Li3  1  0.265  0.531  0.755  1.0
  Li  Li4  1  0.267  0.009  0.376  1.0
  Li  Li5  1  0.299  0.508  0.500  1.0
  Li  Li6  1  0.701  0.008  0.000  1.0
  Li  Li7  1  0.733  0.509  0.124  1.0
  Li  Li8  1  0.735  0.031  0.745  1.0
  Li  Li9  1  0.765  0.969  0.245  1.0
  Li  Li10  1  0.767  0.491  0.624  1.0
  Li  Li11  1  0.799  0.992  0.500  1.0
  V  V12  1  0.245  0.004  0.624  1.0
  V  V13  1  0.255  0.996  0.124  1.0
  V  V14  1  0.745  0.496  0.376  1.0
  V  V15  1  0.755  0.504  0.876  1.0
  O  O16  1  0.014  0.340  0.391  1.0
  O  O17  1  0.486  0.660  0.891  1.0
  O  O18  1  0.514  0.160  0.609  1.0
  O  O19  1  0.986  0.840  0.109  1.0
  F  F20  1  0.043  0.262  0.557  1.0
  F  F21  1  0.096  0.331  0.862  1.0
  F  F22  1  0.081  0.242  0.699  1.0
  F  F23  1  0.125  0.343  0.123  1.0
  F  F24  1  0.136  0.086  0.241  1.0
  F  F25  1  0.213  0.879  0.509  1.0
  F  F26  1  0.287  0.121  0.009  1.0
  F  F27  1  0.364  0.914  0.741  1.0
  F  F28  1  0.375  0.657  0.623  1.0
  F  F29  1  0.419  0.758  0.199  1.0
  F  F30  1  0.404  0.669  0.362  1.0
  F  F31  1  0.457  0.738  0.057  1.0
  F  F32  1  0.543  0.238  0.443  1.0
  F  F33  1  0.596  0.169  0.138  1.0
  F  F34  1  0.581  0.258  0.301  1.0
  F  F35  1  0.625  0.157  0.877  1.0
  F  F36  1  0.636  0.414  0.759  1.0
  F  F37  1  0.713  0.621  0.491  1.0
  F  F38  1  0.787  0.379  0.991  1.0
  F  F39  1  0.864  0.586  0.259  1.0
  F  F40  1  0.875  0.843  0.377  1.0
  F  F41  1  0.919  0.742  0.801  1.0
  F  F42  1  0.904  0.831  0.638  1.0
  F  F43  1  0.957  0.762  0.943  1.0
[/CIF]
.