The material described by Li3V4(OF3)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(6), one F(4), one F(5), one F(8), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), one F(15), one F(16), one F(2), and one F(3) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one F(14), one F(17), and one F(18) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(3), one F(1), one F(16), one F(3), and one F(6) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(6), one F(17), and one F(9) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(5), one F(12), one F(13), one F(15), one F(2), and one F(7) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(10), one F(16), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the second V site, V(2) is bonded to one O(2), one F(12), one F(13), one F(18), one F(2), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the third V site, V(3) is bonded to one O(4), one F(11), one F(14), one F(17), one F(5), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(6)O2F4 octahedra and corners with three equivalent V(7)OF5 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one F(12), one F(15), one F(2), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(8)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the fifth V site, V(5) is bonded to one O(1), one O(6), one F(10), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the sixth V site, V(6) is bonded to one O(2), one O(4), one F(11), one F(13), one F(17), and one F(18) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the seventh V site, V(7) is bonded to one O(6), one F(14), one F(4), one F(5), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(5)O2F4 octahedra and corners with three equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the eighth V site, V(8) is bonded to one O(3), one O(5), one F(1), one F(15), one F(16), and one F(3) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(5) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(3), one V(2), and one V(6) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one V(4), and one V(8) atom to form distorted OLi2V2 tetrahedra that share  a cornercorner with one F(16)Li2V2 tetrahedra, corners with three equivalent O(5)Li2V2 tetrahedra, and  an edgeedge with one F(16)Li2V2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(6) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(6), one V(4), and one V(8) atom to form distorted OLi2V2 tetrahedra that share corners with two equivalent F(16)Li2V2 tetrahedra and corners with three equivalent O(3)Li2V2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one V(5), and one V(7) atom to form distorted OLi2V2 trigonal pyramids that share  a cornercorner with one F(17)Li2V2 trigonal pyramid. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one V(8) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one V(2), and one V(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(1), and one V(8) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(7) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one V(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(6), one V(2), and one V(4) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one V(5), and one V(7) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one V(3), and one V(7) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(6) atom. In the twelfth F site, F(12) is bonded in a T-shaped geometry to one Li(6), one V(2), and one V(4) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(6), one V(2), and one V(6) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one V(7) atom. In the fifteenth F site, F(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one V(4), and one V(8) atom. In the sixteenth F site, F(16) is bonded to one Li(2), one Li(4), one V(1), and one V(8) atom to form distorted FLi2V2 tetrahedra that share  a cornercorner with one O(3)Li2V2 tetrahedra, corners with two equivalent O(5)Li2V2 tetrahedra, and  an edgeedge with one O(3)Li2V2 tetrahedra. In the seventeenth F site, F(17) is bonded to one Li(3), one Li(5), one V(3), and one V(6) atom to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one O(6)Li2V2 trigonal pyramid. In the eighteenth F site, F(18) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(6) atom. is represented by the CIF card [CIF]
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.527
_cell_length_c   17.286
_cell_angle_alpha   87.523
_cell_angle_beta   98.252
_cell_angle_gamma   117.998
_symmetry_Int_Tables_number   1
_cell_volume   436.343
_cell_formula_units_Z   2
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  0.342  0.600  0.059  1.0
  Li  Li1  1  0.566  0.696  0.425  1.0
  Li  Li2  1  0.799  0.841  0.796  1.0
  Li  Li3  1  0.841  0.358  0.312  1.0
  Li  Li4  1  0.665  0.380  0.945  1.0
  Li  Li5  1  0.288  0.051  0.551  1.0
  V  V6  1  0.496  0.732  0.243  1.0
  V  V7  1  0.742  0.849  0.628  1.0
  V  V8  1  0.275  0.664  0.869  1.0
  V  V9  1  0.002  0.491  0.493  1.0
  V  V10  1  0.718  0.376  0.125  1.0
  V  V11  1  0.504  0.251  0.747  1.0
  V  V12  1  0.032  0.028  0.004  1.0
  V  V13  1  0.214  0.098  0.380  1.0
  O  O14  1  0.556  0.591  0.157  1.0
  O  O15  1  0.553  0.565  0.692  1.0
  O  O16  1  0.078  0.344  0.406  1.0
  O  O17  1  0.510  0.952  0.813  1.0
  O  O18  1  0.982  0.790  0.439  1.0
  O  O19  1  0.435  0.249  0.030  1.0
  F  F20  1  0.916  0.977  0.282  1.0
  F  F21  1  0.451  0.725  0.527  1.0
  F  F22  1  0.440  0.904  0.343  1.0
  F  F23  1  0.935  0.171  0.090  1.0
  F  F24  1  0.572  0.794  0.971  1.0
  F  F25  1  0.042  0.512  0.221  1.0
  F  F26  1  0.005  0.182  0.565  1.0
  F  F27  1  0.012  0.686  0.058  1.0
  F  F28  1  0.017  0.354  0.942  1.0
  F  F29  1  0.489  0.055  0.190  1.0
  F  F30  1  0.943  0.464  0.787  1.0
  F  F31  1  0.972  0.684  0.591  1.0
  F  F32  1  0.548  0.077  0.649  1.0
  F  F33  1  0.041  0.854  0.903  1.0
  F  F34  1  0.548  0.263  0.475  1.0
  F  F35  1  0.512  0.434  0.318  1.0
  F  F36  1  0.472  0.434  0.848  1.0
  F  F37  1  0.064  0.041  0.723  1.0
[/CIF]
.
The material described by Li3V4(OF3)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(6), one F(4), one F(5), one F(8), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), one F(15), one F(16), one F(2), and one F(3) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one F(14), one F(17), and one F(18) atom. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one O(3), one F(1), one F(16), one F(3), and one F(6) atom. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one O(6), one F(17), and one F(9) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(5), one F(12), one F(13), one F(15), one F(2), and one F(7) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(10), one F(16), one F(3), and one F(6) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 36-43°. In the second V site, V(2) is bonded to one O(2), one F(12), one F(13), one F(18), one F(2), and one F(7) atom to form corner-sharing VOF5 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the third V site, V(3) is bonded to one O(4), one F(11), one F(14), one F(17), one F(5), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(6)O2F4 octahedra and corners with three equivalent V(7)OF5 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the fourth V site, V(4) is bonded to one O(3), one O(5), one F(12), one F(15), one F(2), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(8)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. In the fifth V site, V(5) is bonded to one O(1), one O(6), one F(10), one F(4), one F(6), and one F(8) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the sixth V site, V(6) is bonded to one O(2), one O(4), one F(11), one F(13), one F(17), and one F(18) atom to form corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 27-45°. In the seventh V site, V(7) is bonded to one O(6), one F(14), one F(4), one F(5), one F(8), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(5)O2F4 octahedra and corners with three equivalent V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the eighth V site, V(8) is bonded to one O(3), one O(5), one F(1), one F(15), one F(16), and one F(3) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 37-43°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(5) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(3), one V(2), and one V(6) atom. In the third O site, O(3) is bonded to one Li(2), one Li(4), one V(4), and one V(8) atom to form distorted OLi2V2 tetrahedra that share  a cornercorner with one F(16)Li2V2 tetrahedra, corners with three equivalent O(5)Li2V2 tetrahedra, and  an edgeedge with one F(16)Li2V2 tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(3), one V(3), and one V(6) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(6), one V(4), and one V(8) atom to form distorted OLi2V2 tetrahedra that share corners with two equivalent F(16)Li2V2 tetrahedra and corners with three equivalent O(3)Li2V2 tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Li(5), one V(5), and one V(7) atom to form distorted OLi2V2 trigonal pyramids that share  a cornercorner with one F(17)Li2V2 trigonal pyramid. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(4), one V(1), and one V(8) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one V(2), and one V(4) atom. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(4), one V(1), and one V(8) atom. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(7) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(7) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(4), one V(1), and one V(5) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(6), one V(2), and one V(4) atom. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Li(1), one V(5), and one V(7) atom. In the ninth F site, F(9) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one V(3), and one V(7) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the eleventh F site, F(11) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(6) atom. In the twelfth F site, F(12) is bonded in a T-shaped geometry to one Li(6), one V(2), and one V(4) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(6), one V(2), and one V(6) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Li(3), one V(3), and one V(7) atom. In the fifteenth F site, F(15) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one V(4), and one V(8) atom. In the sixteenth F site, F(16) is bonded to one Li(2), one Li(4), one V(1), and one V(8) atom to form distorted FLi2V2 tetrahedra that share  a cornercorner with one O(3)Li2V2 tetrahedra, corners with two equivalent O(5)Li2V2 tetrahedra, and  an edgeedge with one O(3)Li2V2 tetrahedra. In the seventeenth F site, F(17) is bonded to one Li(3), one Li(5), one V(3), and one V(6) atom to form distorted FLi2V2 trigonal pyramids that share  a cornercorner with one O(6)Li2V2 trigonal pyramid. In the eighteenth F site, F(18) is bonded in a distorted T-shaped geometry to one Li(3), one V(2), and one V(6) atom. is represented by the CIF card [CIF]
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.229
_cell_length_b   5.527
_cell_length_c   17.286
_cell_angle_alpha   87.523
_cell_angle_beta   98.252
_cell_angle_gamma   117.998
_symmetry_Int_Tables_number   1
_cell_volume   436.343
_cell_formula_units_Z   2
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  0.342  0.600  0.059  1.0
  Li  Li1  1  0.566  0.696  0.425  1.0
  Li  Li2  1  0.799  0.841  0.796  1.0
  Li  Li3  1  0.841  0.358  0.312  1.0
  Li  Li4  1  0.665  0.380  0.945  1.0
  Li  Li5  1  0.288  0.051  0.551  1.0
  V  V6  1  0.496  0.732  0.243  1.0
  V  V7  1  0.742  0.849  0.628  1.0
  V  V8  1  0.275  0.664  0.869  1.0
  V  V9  1  0.002  0.491  0.493  1.0
  V  V10  1  0.718  0.376  0.125  1.0
  V  V11  1  0.504  0.251  0.747  1.0
  V  V12  1  0.032  0.028  0.004  1.0
  V  V13  1  0.214  0.098  0.380  1.0
  O  O14  1  0.556  0.591  0.157  1.0
  O  O15  1  0.553  0.565  0.692  1.0
  O  O16  1  0.078  0.344  0.406  1.0
  O  O17  1  0.510  0.952  0.813  1.0
  O  O18  1  0.982  0.790  0.439  1.0
  O  O19  1  0.435  0.249  0.030  1.0
  F  F20  1  0.916  0.977  0.282  1.0
  F  F21  1  0.451  0.725  0.527  1.0
  F  F22  1  0.440  0.904  0.343  1.0
  F  F23  1  0.935  0.171  0.090  1.0
  F  F24  1  0.572  0.794  0.971  1.0
  F  F25  1  0.042  0.512  0.221  1.0
  F  F26  1  0.005  0.182  0.565  1.0
  F  F27  1  0.012  0.686  0.058  1.0
  F  F28  1  0.017  0.354  0.942  1.0
  F  F29  1  0.489  0.055  0.190  1.0
  F  F30  1  0.943  0.464  0.787  1.0
  F  F31  1  0.972  0.684  0.591  1.0
  F  F32  1  0.548  0.077  0.649  1.0
  F  F33  1  0.041  0.854  0.903  1.0
  F  F34  1  0.548  0.263  0.475  1.0
  F  F35  1  0.512  0.434  0.318  1.0
  F  F36  1  0.472  0.434  0.848  1.0
  F  F37  1  0.064  0.041  0.723  1.0
[/CIF]
.