The material structure described by Li4V4(OF3)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), one F(1), one F(3), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), one F(7), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one F(1), one F(2), one F(3), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(5), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the fourth V site, V(4) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one V(2), and one V(4) atom to form distorted OLi2V2 tetrahedra that share  a cornercorner with one O(3)Li2V2 trigonal pyramid,  a cornercorner with one F(6)Li2V2 trigonal pyramid, and  an edgeedge with one F(6)Li2V2 trigonal pyramid. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(1), and one V(3) atom to form distorted corner-sharing OLi2V2 trigonal pyramids. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one V(2), and one V(3) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(4), one V(2), and one V(4) atom to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one O(1)Li2V2 tetrahedra and  an edgeedge with one O(1)Li2V2 tetrahedra. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one V(4) atom. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(2), and one V(3) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(4) atom. is represented by the CIF file [CIF]
data_Li4V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.579
_cell_length_c   9.209
_cell_angle_alpha   85.869
_cell_angle_beta   74.023
_cell_angle_gamma   117.150
_symmetry_Int_Tables_number   1
_cell_volume   220.176
_cell_formula_units_Z   1
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  0.322  0.771  0.147  1.0
  Li  Li1  1  0.769  0.995  0.401  1.0
  Li  Li2  1  0.298  0.202  0.632  1.0
  Li  Li3  1  0.779  0.485  0.908  1.0
  V  V4  1  0.984  0.512  0.501  1.0
  V  V5  1  0.059  0.027  0.998  1.0
  V  V6  1  0.511  0.272  0.255  1.0
  V  V7  1  0.490  0.779  0.761  1.0
  O  O8  1  0.240  0.944  0.810  1.0
  O  O9  1  0.393  0.188  0.068  1.0
  O  O10  1  0.613  0.289  0.436  1.0
  F  F11  1  0.100  0.897  0.371  1.0
  F  F12  1  0.262  0.470  0.299  1.0
  F  F13  1  0.397  0.699  0.562  1.0
  F  F14  1  0.122  0.392  0.872  1.0
  F  F15  1  0.919  0.630  0.115  1.0
  F  F16  1  0.628  0.808  0.952  1.0
  F  F17  1  0.718  0.558  0.709  1.0
  F  F18  1  0.736  0.038  0.192  1.0
  F  F19  1  0.890  0.120  0.626  1.0
[/CIF]
.
The material structure described by Li4V4(OF3)3 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(2), one F(1), one F(2), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(3), one F(1), one F(3), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(1), one O(3), one F(7), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one F(1), one F(2), one F(3), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(4), one F(5), one F(6), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-47°. In the third V site, V(3) is bonded to one O(2), one O(3), one F(1), one F(2), one F(5), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 36-45°. In the fourth V site, V(4) is bonded to one O(1), one F(3), one F(4), one F(6), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), one V(2), and one V(4) atom to form distorted OLi2V2 tetrahedra that share  a cornercorner with one O(3)Li2V2 trigonal pyramid,  a cornercorner with one F(6)Li2V2 trigonal pyramid, and  an edgeedge with one F(6)Li2V2 trigonal pyramid. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one V(2), and one V(3) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one V(1), and one V(3) atom to form distorted corner-sharing OLi2V2 trigonal pyramids. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(4) atom. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one V(2), and one V(3) atom. In the sixth F site, F(6) is bonded to one Li(1), one Li(4), one V(2), and one V(4) atom to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one O(1)Li2V2 tetrahedra and  an edgeedge with one O(1)Li2V2 tetrahedra. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to one Li(3), one Li(4), one V(1), and one V(4) atom. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one V(2), and one V(3) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(4) atom. is represented by the CIF file [CIF]
data_Li4V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.579
_cell_length_c   9.209
_cell_angle_alpha   85.869
_cell_angle_beta   74.023
_cell_angle_gamma   117.150
_symmetry_Int_Tables_number   1
_cell_volume   220.176
_cell_formula_units_Z   1
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  0.322  0.771  0.147  1.0
  Li  Li1  1  0.769  0.995  0.401  1.0
  Li  Li2  1  0.298  0.202  0.632  1.0
  Li  Li3  1  0.779  0.485  0.908  1.0
  V  V4  1  0.984  0.512  0.501  1.0
  V  V5  1  0.059  0.027  0.998  1.0
  V  V6  1  0.511  0.272  0.255  1.0
  V  V7  1  0.490  0.779  0.761  1.0
  O  O8  1  0.240  0.944  0.810  1.0
  O  O9  1  0.393  0.188  0.068  1.0
  O  O10  1  0.613  0.289  0.436  1.0
  F  F11  1  0.100  0.897  0.371  1.0
  F  F12  1  0.262  0.470  0.299  1.0
  F  F13  1  0.397  0.699  0.562  1.0
  F  F14  1  0.122  0.392  0.872  1.0
  F  F15  1  0.919  0.630  0.115  1.0
  F  F16  1  0.628  0.808  0.952  1.0
  F  F17  1  0.718  0.558  0.709  1.0
  F  F18  1  0.736  0.038  0.192  1.0
  F  F19  1  0.890  0.120  0.626  1.0
[/CIF]
.