The compound described by LiVF4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(10), one F(7), and one F(9) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(6)F6 octahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-71°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(14), one F(15), one F(6), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded to one F(10), one F(13), one F(18), and one F(9) atom to form LiF4 tetrahedra that share  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(6)F6 octahedra,  a cornercorner with one Li(5)F4 trigonal pyramid, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-68°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one F(12), one F(15), one F(16), one F(7), and one F(8) atom. In the fifth Li site, Li(5) is bonded to one F(15), one F(16), one F(18), and one F(24) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one V(1)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)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-72°. In the sixth Li site, Li(6) is bonded to one F(19), one F(20), one F(23), and one F(3) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and  an edgeedge with one V(5)F6 octahedra. 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(21), one F(24), one F(3), one F(4), one F(7), and one F(8) atom to form VF6 octahedra that share  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(5)F4 trigonal pyramid,  a cornercorner with one Li(6)F4 trigonal pyramid, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. In the second V site, V(2) is bonded to one F(10), one F(11), one F(2), one F(23), one F(3), and one F(6) atom to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one V(5)F6 octahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 31-37°. In the third V site, V(3) is bonded to one F(12), one F(14), one F(17), one F(20), one F(5), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(6)F4 trigonal pyramid, and  an edgeedge with one V(4)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. In the fourth V site, V(4) is bonded to one F(11), one F(13), one F(16), one F(20), one F(5), and one F(8) atom to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(5)F4 trigonal pyramid,  a cornercorner with one Li(6)F4 trigonal pyramid, and  an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the fifth V site, V(5) is bonded to one F(14), one F(15), one F(19), one F(2), one F(22), and one F(23) atom to form VF6 octahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  a cornercorner with one Li(5)F4 trigonal pyramid,  an edgeedge with one V(2)F6 octahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 31-32°. In the sixth V site, V(6) is bonded to one F(1), one F(17), one F(18), one F(21), one F(22), and one F(4) atom to form VF6 octahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(5)F4 trigonal pyramid, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(6) atom. In the second F site, F(2) is bonded in a water-like geometry to one V(2) and one V(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(6), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one V(3) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one V(4) atom. In the ninth F site, F(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(3) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(2) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(4) and one V(3) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Li(3) and one V(4) atom. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one V(5) atom. In the sixteenth F site, F(16) is bonded in a T-shaped geometry to one Li(4), one Li(5), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one V(6) atom. In the nineteenth F site, F(19) is bonded in a water-like geometry to one Li(6) and one V(5) atom. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Li(6), one V(3), and one V(4) atom. In the twenty-first F site, F(21) is bonded in a water-like geometry to one V(1) and one V(6) atom. In the twenty-second F site, F(22) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the twenty-third F site, F(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one V(2), and one V(5) atom. In the twenty-fourth F site, F(24) is bonded in a bent 150 degrees geometry to one Li(5) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.878
_cell_length_b   7.981
_cell_length_c   7.983
_cell_angle_alpha   97.000
_cell_angle_beta   97.958
_cell_angle_gamma   97.845
_symmetry_Int_Tables_number   1
_cell_volume   487.341
_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  0.491  0.236  0.573  1.0
  Li  Li1  1  0.762  0.442  0.524  1.0
  Li  Li2  1  0.403  0.518  0.735  1.0
  Li  Li3  1  0.565  0.478  0.236  1.0
  Li  Li4  1  0.501  0.749  0.435  1.0
  Li  Li5  1  0.104  0.829  0.270  1.0
  V  V6  1  0.452  0.083  0.173  1.0
  V  V7  1  0.081  0.183  0.447  1.0
  V  V8  1  0.822  0.551  0.913  1.0
  V  V9  1  0.176  0.444  0.085  1.0
  V  V10  1  0.919  0.831  0.562  1.0
  V  V11  1  0.559  0.918  0.831  1.0
  F  F12  1  0.459  0.076  0.709  1.0
  F  F13  1  0.085  0.038  0.646  1.0
  F  F14  1  0.247  0.051  0.317  1.0
  F  F15  1  0.651  0.088  0.034  1.0
  F  F16  1  0.965  0.364  0.910  1.0
  F  F17  1  0.912  0.293  0.538  1.0
  F  F18  1  0.565  0.279  0.357  1.0
  F  F19  1  0.337  0.260  0.071  1.0
  F  F20  1  0.635  0.436  0.716  1.0
  F  F21  1  0.286  0.335  0.564  1.0
  F  F22  1  0.063  0.322  0.253  1.0
  F  F23  1  0.708  0.464  0.083  1.0
  F  F24  1  0.295  0.539  0.922  1.0
  F  F25  1  0.933  0.671  0.745  1.0
  F  F26  1  0.720  0.648  0.439  1.0
  F  F27  1  0.361  0.566  0.268  1.0
  F  F28  1  0.682  0.743  0.937  1.0
  F  F29  1  0.445  0.730  0.655  1.0
  F  F30  1  0.082  0.718  0.460  1.0
  F  F31  1  0.037  0.648  0.095  1.0
  F  F32  1  0.357  0.912  0.976  1.0
  F  F33  1  0.744  0.938  0.672  1.0
  F  F34  1  0.925  0.964  0.350  1.0
  F  F35  1  0.540  0.924  0.305  1.0
[/CIF]
.
The compound described by LiVF4 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(10), one F(7), and one F(9) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(6)F6 octahedra, and  an edgeedge with one Li(3)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-71°. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(14), one F(15), one F(6), one F(7), and one F(9) atom. In the third Li site, Li(3) is bonded to one F(10), one F(13), one F(18), and one F(9) atom to form LiF4 tetrahedra that share  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(6)F6 octahedra,  a cornercorner with one Li(5)F4 trigonal pyramid, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 27-68°. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one F(12), one F(15), one F(16), one F(7), and one F(8) atom. In the fifth Li site, Li(5) is bonded to one F(15), one F(16), one F(18), and one F(24) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one V(1)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)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-72°. In the sixth Li site, Li(6) is bonded to one F(19), one F(20), one F(23), and one F(3) atom to form distorted LiF4 trigonal pyramids that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  an edgeedge with one V(2)F6 octahedra, and  an edgeedge with one V(5)F6 octahedra. 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(21), one F(24), one F(3), one F(4), one F(7), and one F(8) atom to form VF6 octahedra that share  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(5)F4 trigonal pyramid,  a cornercorner with one Li(6)F4 trigonal pyramid, and  an edgeedge with one V(6)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-37°. In the second V site, V(2) is bonded to one F(10), one F(11), one F(2), one F(23), one F(3), and one F(6) atom to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  an edgeedge with one V(5)F6 octahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 31-37°. In the third V site, V(3) is bonded to one F(12), one F(14), one F(17), one F(20), one F(5), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(6)F4 trigonal pyramid, and  an edgeedge with one V(4)F6 octahedra. The corner-sharing octahedral tilt angles are 31°. In the fourth V site, V(4) is bonded to one F(11), one F(13), one F(16), one F(20), one F(5), and one F(8) atom to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra,  a cornercorner with one V(2)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(5)F4 trigonal pyramid,  a cornercorner with one Li(6)F4 trigonal pyramid, and  an edgeedge with one V(3)F6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. In the fifth V site, V(5) is bonded to one F(14), one F(15), one F(19), one F(2), one F(22), and one F(23) atom to form VF6 octahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(6)F6 octahedra,  a cornercorner with one Li(5)F4 trigonal pyramid,  an edgeedge with one V(2)F6 octahedra, and  an edgeedge with one Li(6)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 31-32°. In the sixth V site, V(6) is bonded to one F(1), one F(17), one F(18), one F(21), one F(22), and one F(4) atom to form VF6 octahedra that share  a cornercorner with one V(3)F6 octahedra,  a cornercorner with one V(5)F6 octahedra,  a cornercorner with one Li(3)F4 tetrahedra,  a cornercorner with one Li(1)F4 trigonal pyramid,  a cornercorner with one Li(5)F4 trigonal pyramid, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 31-32°. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(6) atom. In the second F site, F(2) is bonded in a water-like geometry to one V(2) and one V(5) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(6), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(6) atom. In the fifth F site, F(5) is bonded in a water-like geometry to one V(3) and one V(4) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(2) atom. In the seventh F site, F(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(4), and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one V(4) atom. In the ninth F site, F(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one V(3) atom. In the tenth F site, F(10) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one V(2) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(4) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(4) and one V(3) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one Li(3) and one V(4) atom. In the fourteenth F site, F(14) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the fifteenth F site, F(15) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Li(5), and one V(5) atom. In the sixteenth F site, F(16) is bonded in a T-shaped geometry to one Li(4), one Li(5), and one V(4) atom. In the seventeenth F site, F(17) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(3), one Li(5), and one V(6) atom. In the nineteenth F site, F(19) is bonded in a water-like geometry to one Li(6) and one V(5) atom. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Li(6), one V(3), and one V(4) atom. In the twenty-first F site, F(21) is bonded in a water-like geometry to one V(1) and one V(6) atom. In the twenty-second F site, F(22) is bonded in a bent 150 degrees geometry to one V(5) and one V(6) atom. In the twenty-third F site, F(23) is bonded in a distorted trigonal non-coplanar geometry to one Li(6), one V(2), and one V(5) atom. In the twenty-fourth F site, F(24) is bonded in a bent 150 degrees geometry to one Li(5) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.878
_cell_length_b   7.981
_cell_length_c   7.983
_cell_angle_alpha   97.000
_cell_angle_beta   97.958
_cell_angle_gamma   97.845
_symmetry_Int_Tables_number   1
_cell_volume   487.341
_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  0.491  0.236  0.573  1.0
  Li  Li1  1  0.762  0.442  0.524  1.0
  Li  Li2  1  0.403  0.518  0.735  1.0
  Li  Li3  1  0.565  0.478  0.236  1.0
  Li  Li4  1  0.501  0.749  0.435  1.0
  Li  Li5  1  0.104  0.829  0.270  1.0
  V  V6  1  0.452  0.083  0.173  1.0
  V  V7  1  0.081  0.183  0.447  1.0
  V  V8  1  0.822  0.551  0.913  1.0
  V  V9  1  0.176  0.444  0.085  1.0
  V  V10  1  0.919  0.831  0.562  1.0
  V  V11  1  0.559  0.918  0.831  1.0
  F  F12  1  0.459  0.076  0.709  1.0
  F  F13  1  0.085  0.038  0.646  1.0
  F  F14  1  0.247  0.051  0.317  1.0
  F  F15  1  0.651  0.088  0.034  1.0
  F  F16  1  0.965  0.364  0.910  1.0
  F  F17  1  0.912  0.293  0.538  1.0
  F  F18  1  0.565  0.279  0.357  1.0
  F  F19  1  0.337  0.260  0.071  1.0
  F  F20  1  0.635  0.436  0.716  1.0
  F  F21  1  0.286  0.335  0.564  1.0
  F  F22  1  0.063  0.322  0.253  1.0
  F  F23  1  0.708  0.464  0.083  1.0
  F  F24  1  0.295  0.539  0.922  1.0
  F  F25  1  0.933  0.671  0.745  1.0
  F  F26  1  0.720  0.648  0.439  1.0
  F  F27  1  0.361  0.566  0.268  1.0
  F  F28  1  0.682  0.743  0.937  1.0
  F  F29  1  0.445  0.730  0.655  1.0
  F  F30  1  0.082  0.718  0.460  1.0
  F  F31  1  0.037  0.648  0.095  1.0
  F  F32  1  0.357  0.912  0.976  1.0
  F  F33  1  0.744  0.938  0.672  1.0
  F  F34  1  0.925  0.964  0.350  1.0
  F  F35  1  0.540  0.924  0.305  1.0
[/CIF]
.