The crystal structure described by Li2V(OF)2 crystallizes in the monoclinic Pc 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 O(3), one O(4), one F(1), one F(2), and one F(3) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form distorted LiO2F4 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with four equivalent Li(4)O3F3 octahedra, and edges with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), one F(1), one F(2), one F(3), and one F(4) atom. In the fourth Li site, Li(4) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted LiO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra, corners with four equivalent Li(2)O2F4 octahedra, and edges with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(1), one F(1), and two equivalent F(4) atoms to form distorted VO3F3 octahedra that share corners with two equivalent Li(4)O3F3 octahedra, edges with two equivalent V(1)O3F3 octahedra, and edges with three equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with three equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), and two equivalent V(1) atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent O(1)Li2V2 trigonal pyramids, corners with two equivalent F(4)Li2V2 trigonal pyramids, and edges with two equivalent F(4)Li2V2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(2) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(2) atom. In the fourth F site, F(4) is bonded to one Li(2), one Li(3), and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share corners with two equivalent O(1)Li2V2 trigonal pyramids, corners with two equivalent F(4)Li2V2 trigonal pyramids, and edges with two equivalent O(1)Li2V2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.239
_cell_length_b   5.046
_cell_length_c   5.164
_cell_angle_alpha   88.765
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.773
_cell_formula_units_Z   4
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  0.361  0.002  0.248  1.0
  Li  Li1  1  0.639  0.002  0.748  1.0
  Li  Li2  1  0.216  0.998  0.745  1.0
  Li  Li3  1  0.784  0.998  0.245  1.0
  Li  Li4  1  0.859  0.497  0.226  1.0
  Li  Li5  1  0.287  0.509  0.248  1.0
  Li  Li6  1  0.713  0.509  0.748  1.0
  Li  Li7  1  0.141  0.497  0.726  1.0
  V  V8  1  0.073  0.006  0.286  1.0
  V  V9  1  0.927  0.006  0.786  1.0
  V  V10  1  0.552  0.501  0.248  1.0
  V  V11  1  0.448  0.501  0.748  1.0
  O  O12  1  0.052  0.190  0.592  1.0
  O  O13  1  0.948  0.190  0.092  1.0
  O  O14  1  0.552  0.291  0.575  1.0
  O  O15  1  0.448  0.291  0.075  1.0
  O  O16  1  0.446  0.710  0.419  1.0
  O  O17  1  0.554  0.710  0.919  1.0
  O  O18  1  0.181  0.781  0.401  1.0
  O  O19  1  0.819  0.781  0.901  1.0
  F  F20  1  0.193  0.225  0.090  1.0
  F  F21  1  0.807  0.225  0.590  1.0
  F  F22  1  0.306  0.289  0.590  1.0
  F  F23  1  0.694  0.289  0.090  1.0
  F  F24  1  0.309  0.718  0.907  1.0
  F  F25  1  0.691  0.718  0.407  1.0
  F  F26  1  0.065  0.784  0.926  1.0
  F  F27  1  0.935  0.784  0.426  1.0
[/CIF]
.
The crystal structure described by Li2V(OF)2 crystallizes in the monoclinic Pc 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 O(3), one O(4), one F(1), one F(2), and one F(3) atom. In the second Li site, Li(2) is bonded to one O(1), one O(4), one F(1), one F(2), one F(3), and one F(4) atom to form distorted LiO2F4 octahedra that share corners with two equivalent V(2)O4F2 octahedra, corners with four equivalent Li(4)O3F3 octahedra, and edges with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(4), one F(1), one F(2), one F(3), and one F(4) atom. In the fourth Li site, Li(4) is bonded to one O(2), one O(3), one O(4), one F(1), one F(2), and one F(3) atom to form distorted LiO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra, corners with four equivalent Li(2)O2F4 octahedra, and edges with three equivalent V(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(4), two equivalent O(1), one F(1), and two equivalent F(4) atoms to form distorted VO3F3 octahedra that share corners with two equivalent Li(4)O3F3 octahedra, edges with two equivalent V(1)O3F3 octahedra, and edges with three equivalent Li(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 43-57°. In the second V site, V(2) is bonded to two equivalent O(2), two equivalent O(3), one F(2), and one F(3) atom to form VO4F2 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, edges with two equivalent V(2)O4F2 octahedra, and edges with three equivalent Li(4)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 51-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), and two equivalent V(1) atoms to form distorted OLi2V2 trigonal pyramids that share corners with two equivalent O(1)Li2V2 trigonal pyramids, corners with two equivalent F(4)Li2V2 trigonal pyramids, and edges with two equivalent F(4)Li2V2 trigonal pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(4), and two equivalent V(2) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), and two equivalent V(2) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(2) atom. In the third F site, F(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), and one V(2) atom. In the fourth F site, F(4) is bonded to one Li(2), one Li(3), and two equivalent V(1) atoms to form distorted FLi2V2 trigonal pyramids that share corners with two equivalent O(1)Li2V2 trigonal pyramids, corners with two equivalent F(4)Li2V2 trigonal pyramids, and edges with two equivalent O(1)Li2V2 trigonal pyramids. is represented by the CIF file [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.239
_cell_length_b   5.046
_cell_length_c   5.164
_cell_angle_alpha   88.765
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.773
_cell_formula_units_Z   4
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  0.361  0.002  0.248  1.0
  Li  Li1  1  0.639  0.002  0.748  1.0
  Li  Li2  1  0.216  0.998  0.745  1.0
  Li  Li3  1  0.784  0.998  0.245  1.0
  Li  Li4  1  0.859  0.497  0.226  1.0
  Li  Li5  1  0.287  0.509  0.248  1.0
  Li  Li6  1  0.713  0.509  0.748  1.0
  Li  Li7  1  0.141  0.497  0.726  1.0
  V  V8  1  0.073  0.006  0.286  1.0
  V  V9  1  0.927  0.006  0.786  1.0
  V  V10  1  0.552  0.501  0.248  1.0
  V  V11  1  0.448  0.501  0.748  1.0
  O  O12  1  0.052  0.190  0.592  1.0
  O  O13  1  0.948  0.190  0.092  1.0
  O  O14  1  0.552  0.291  0.575  1.0
  O  O15  1  0.448  0.291  0.075  1.0
  O  O16  1  0.446  0.710  0.419  1.0
  O  O17  1  0.554  0.710  0.919  1.0
  O  O18  1  0.181  0.781  0.401  1.0
  O  O19  1  0.819  0.781  0.901  1.0
  F  F20  1  0.193  0.225  0.090  1.0
  F  F21  1  0.807  0.225  0.590  1.0
  F  F22  1  0.306  0.289  0.590  1.0
  F  F23  1  0.694  0.289  0.090  1.0
  F  F24  1  0.309  0.718  0.907  1.0
  F  F25  1  0.691  0.718  0.407  1.0
  F  F26  1  0.065  0.784  0.926  1.0
  F  F27  1  0.935  0.784  0.426  1.0
[/CIF]
.