The crystal structure described by LiV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the second V site, V(2) is bonded to one O(1), one O(6), one O(9), one F(3), one F(5), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(7), one F(1), one F(2), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fifth V site, V(5) is bonded to one O(3), one O(5), one O(8), one F(7), one F(8), and one F(9) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-42°. In the sixth V site, V(6) is bonded to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(6) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.143
_cell_length_c   13.507
_cell_angle_alpha   88.336
_cell_angle_beta   88.883
_cell_angle_gamma   61.437
_symmetry_Int_Tables_number   1
_cell_volume   311.701
_cell_formula_units_Z   3
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  0.689  0.653  0.374  1.0
  Li  Li1  1  0.339  0.324  0.038  1.0
  Li  Li2  1  0.029  0.986  0.709  1.0
  V  V3  1  0.686  0.678  0.666  1.0
  V  V4  1  0.972  0.022  0.487  1.0
  V  V5  1  0.988  0.985  0.003  1.0
  V  V6  1  0.630  0.677  0.154  1.0
  V  V7  1  0.410  0.314  0.826  1.0
  V  V8  1  0.343  0.327  0.333  1.0
  O  O9  1  0.913  0.757  0.591  1.0
  O  O10  1  0.707  0.953  0.084  1.0
  O  O11  1  0.657  0.273  0.915  1.0
  O  O12  1  0.565  0.419  0.257  1.0
  O  O13  1  0.401  0.603  0.749  1.0
  O  O14  1  0.683  0.039  0.418  1.0
  O  O15  1  0.344  0.695  0.084  1.0
  O  O16  1  0.621  0.004  0.756  1.0
  O  O17  1  0.065  0.285  0.419  1.0
  F  F18  1  0.967  0.605  0.257  1.0
  F  F19  1  0.964  0.332  0.084  1.0
  F  F20  1  0.740  0.330  0.587  1.0
  F  F21  1  0.391  0.989  0.254  1.0
  F  F22  1  0.312  0.941  0.592  1.0
  F  F23  1  0.302  0.675  0.422  1.0
  F  F24  1  0.083  0.646  0.917  1.0
  F  F25  1  0.262  0.091  0.919  1.0
  F  F26  1  0.010  0.370  0.750  1.0
[/CIF]
.
The crystal structure described by LiV2(OF)3 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom. There are six inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(5), one O(8), one F(3), one F(5), and one F(9) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-42°. In the second V site, V(2) is bonded to one O(1), one O(6), one O(9), one F(3), one F(5), and one F(6) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. In the third V site, V(3) is bonded to one O(2), one O(3), one O(7), one F(2), one F(7), and one F(8) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-46°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one O(7), one F(1), one F(2), and one F(4) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-46°. In the fifth V site, V(5) is bonded to one O(3), one O(5), one O(8), one F(7), one F(8), and one F(9) atom to form distorted corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-42°. In the sixth V site, V(6) is bonded to one O(4), one O(6), one O(9), one F(1), one F(4), and one F(6) atom to form corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 27-43°. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(3), one V(1), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(2), and one V(6) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(4), and one V(6) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one V(2), and one V(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the eighth F site, F(8) is bonded in a T-shaped geometry to one Li(2), one V(3), and one V(5) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(5) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2(OF)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.111
_cell_length_b   5.143
_cell_length_c   13.507
_cell_angle_alpha   88.336
_cell_angle_beta   88.883
_cell_angle_gamma   61.437
_symmetry_Int_Tables_number   1
_cell_volume   311.701
_cell_formula_units_Z   3
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  0.689  0.653  0.374  1.0
  Li  Li1  1  0.339  0.324  0.038  1.0
  Li  Li2  1  0.029  0.986  0.709  1.0
  V  V3  1  0.686  0.678  0.666  1.0
  V  V4  1  0.972  0.022  0.487  1.0
  V  V5  1  0.988  0.985  0.003  1.0
  V  V6  1  0.630  0.677  0.154  1.0
  V  V7  1  0.410  0.314  0.826  1.0
  V  V8  1  0.343  0.327  0.333  1.0
  O  O9  1  0.913  0.757  0.591  1.0
  O  O10  1  0.707  0.953  0.084  1.0
  O  O11  1  0.657  0.273  0.915  1.0
  O  O12  1  0.565  0.419  0.257  1.0
  O  O13  1  0.401  0.603  0.749  1.0
  O  O14  1  0.683  0.039  0.418  1.0
  O  O15  1  0.344  0.695  0.084  1.0
  O  O16  1  0.621  0.004  0.756  1.0
  O  O17  1  0.065  0.285  0.419  1.0
  F  F18  1  0.967  0.605  0.257  1.0
  F  F19  1  0.964  0.332  0.084  1.0
  F  F20  1  0.740  0.330  0.587  1.0
  F  F21  1  0.391  0.989  0.254  1.0
  F  F22  1  0.312  0.941  0.592  1.0
  F  F23  1  0.302  0.675  0.422  1.0
  F  F24  1  0.083  0.646  0.917  1.0
  F  F25  1  0.262  0.091  0.919  1.0
  F  F26  1  0.010  0.370  0.750  1.0
[/CIF]
.