The structure described by LiVF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), one F(5), and one F(8) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent V(2)F6 octahedra, and corners with two equivalent V(3)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-63°. In the second Li site, Li(2) is bonded to one F(10), one F(2), one F(3), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, and  a cornercorner with one V(3)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-55°. In the third Li site, Li(3) is bonded to one F(11), one F(12), one F(6), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one V(2)F6 octahedra, corners with two equivalent V(1)F6 octahedra, and corners with two equivalent V(3)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-56°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(11), one F(12), one F(4), and two equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra,  an edgeedge with one V(1)F6 octahedra, and  an edgeedge with one V(3)F5 trigonal bipyramid. In the second V site, V(2) is bonded to one F(10), one F(2), one F(5), one F(6), one F(8), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one Li(3)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, and  an edgeedge with one V(3)F5 trigonal bipyramid. In the third V site, V(3) is bonded to one F(10), one F(11), one F(4), one F(5), and one F(7) atom to form VF5 trigonal bipyramids that share  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra,  an edgeedge with one V(1)F6 octahedra, and  an edgeedge with one V(2)F6 octahedra. There are twelve 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(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the sixth F site, F(6) is bonded in a linear geometry to one Li(3) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(3) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(2) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(3) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.047
_cell_length_b   8.366
_cell_length_c   9.833
_cell_angle_alpha   96.349
_cell_angle_beta   106.543
_cell_angle_gamma   102.250
_symmetry_Int_Tables_number   1
_cell_volume   533.947
_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  0.013  0.006  0.263  1.0
  Li  Li1  1  0.185  0.596  0.356  1.0
  Li  Li2  1  0.483  0.686  0.857  1.0
  Li  Li3  1  0.517  0.314  0.143  1.0
  Li  Li4  1  0.815  0.404  0.644  1.0
  Li  Li5  1  0.987  0.994  0.737  1.0
  V  V6  1  0.027  0.697  0.991  1.0
  V  V7  1  0.240  0.298  0.581  1.0
  V  V8  1  0.469  0.880  0.212  1.0
  V  V9  1  0.531  0.120  0.788  1.0
  V  V10  1  0.760  0.702  0.419  1.0
  V  V11  1  0.973  0.303  0.009  1.0
  F  F12  1  0.051  0.843  0.862  1.0
  F  F13  1  0.039  0.710  0.434  1.0
  F  F14  1  0.042  0.531  0.135  1.0
  F  F15  1  0.162  0.872  0.171  1.0
  F  F16  1  0.249  0.140  0.741  1.0
  F  F17  1  0.348  0.489  0.737  1.0
  F  F18  1  0.485  0.895  0.789  1.0
  F  F19  1  0.181  0.097  0.445  1.0
  F  F20  1  0.262  0.427  0.435  1.0
  F  F21  1  0.448  0.743  0.352  1.0
  F  F22  1  0.348  0.729  0.028  1.0
  F  F23  1  0.247  0.305  0.029  1.0
  F  F24  1  0.753  0.695  0.971  1.0
  F  F25  1  0.652  0.271  0.972  1.0
  F  F26  1  0.552  0.257  0.648  1.0
  F  F27  1  0.738  0.573  0.565  1.0
  F  F28  1  0.819  0.903  0.555  1.0
  F  F29  1  0.515  0.105  0.211  1.0
  F  F30  1  0.652  0.511  0.263  1.0
  F  F31  1  0.751  0.860  0.259  1.0
  F  F32  1  0.838  0.128  0.829  1.0
  F  F33  1  0.958  0.469  0.865  1.0
  F  F34  1  0.961  0.290  0.566  1.0
  F  F35  1  0.949  0.157  0.138  1.0
[/CIF]
.
The structure described by LiVF4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(4), one F(5), and one F(8) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent V(2)F6 octahedra, and corners with two equivalent V(3)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 20-63°. In the second Li site, Li(2) is bonded to one F(10), one F(2), one F(3), and one F(9) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, and  a cornercorner with one V(3)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 36-55°. In the third Li site, Li(3) is bonded to one F(11), one F(12), one F(6), and one F(7) atom to form LiF4 tetrahedra that share  a cornercorner with one V(2)F6 octahedra, corners with two equivalent V(1)F6 octahedra, and corners with two equivalent V(3)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 13-56°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(11), one F(12), one F(4), and two equivalent F(3) atoms to form VF6 octahedra that share corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra,  an edgeedge with one V(1)F6 octahedra, and  an edgeedge with one V(3)F5 trigonal bipyramid. In the second V site, V(2) is bonded to one F(10), one F(2), one F(5), one F(6), one F(8), and one F(9) atom to form VF6 octahedra that share  a cornercorner with one Li(3)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, and  an edgeedge with one V(3)F5 trigonal bipyramid. In the third V site, V(3) is bonded to one F(10), one F(11), one F(4), one F(5), and one F(7) atom to form VF5 trigonal bipyramids that share  a cornercorner with one Li(2)F4 tetrahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(3)F4 tetrahedra,  an edgeedge with one V(1)F6 octahedra, and  an edgeedge with one V(2)F6 octahedra. There are twelve 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(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(2) and one V(2) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(3) atom. In the sixth F site, F(6) is bonded in a linear geometry to one Li(3) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(3) and one V(3) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the ninth F site, F(9) is bonded in a bent 150 degrees geometry to one Li(2) and one V(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(3) atom. In the eleventh F site, F(11) is bonded in a trigonal planar geometry to one Li(3), one V(1), and one V(3) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one Li(3) and one V(1) atom. is represented by the CIF card [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.047
_cell_length_b   8.366
_cell_length_c   9.833
_cell_angle_alpha   96.349
_cell_angle_beta   106.543
_cell_angle_gamma   102.250
_symmetry_Int_Tables_number   1
_cell_volume   533.947
_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  0.013  0.006  0.263  1.0
  Li  Li1  1  0.185  0.596  0.356  1.0
  Li  Li2  1  0.483  0.686  0.857  1.0
  Li  Li3  1  0.517  0.314  0.143  1.0
  Li  Li4  1  0.815  0.404  0.644  1.0
  Li  Li5  1  0.987  0.994  0.737  1.0
  V  V6  1  0.027  0.697  0.991  1.0
  V  V7  1  0.240  0.298  0.581  1.0
  V  V8  1  0.469  0.880  0.212  1.0
  V  V9  1  0.531  0.120  0.788  1.0
  V  V10  1  0.760  0.702  0.419  1.0
  V  V11  1  0.973  0.303  0.009  1.0
  F  F12  1  0.051  0.843  0.862  1.0
  F  F13  1  0.039  0.710  0.434  1.0
  F  F14  1  0.042  0.531  0.135  1.0
  F  F15  1  0.162  0.872  0.171  1.0
  F  F16  1  0.249  0.140  0.741  1.0
  F  F17  1  0.348  0.489  0.737  1.0
  F  F18  1  0.485  0.895  0.789  1.0
  F  F19  1  0.181  0.097  0.445  1.0
  F  F20  1  0.262  0.427  0.435  1.0
  F  F21  1  0.448  0.743  0.352  1.0
  F  F22  1  0.348  0.729  0.028  1.0
  F  F23  1  0.247  0.305  0.029  1.0
  F  F24  1  0.753  0.695  0.971  1.0
  F  F25  1  0.652  0.271  0.972  1.0
  F  F26  1  0.552  0.257  0.648  1.0
  F  F27  1  0.738  0.573  0.565  1.0
  F  F28  1  0.819  0.903  0.555  1.0
  F  F29  1  0.515  0.105  0.211  1.0
  F  F30  1  0.652  0.511  0.263  1.0
  F  F31  1  0.751  0.860  0.259  1.0
  F  F32  1  0.838  0.128  0.829  1.0
  F  F33  1  0.958  0.469  0.865  1.0
  F  F34  1  0.961  0.290  0.566  1.0
  F  F35  1  0.949  0.157  0.138  1.0
[/CIF]
.