The material structure described by Li3V2(O2F)2 crystallizes in the monoclinic C2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing LiF6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Li site, Li(4) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing LiF6 octahedra. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one F(1), one F(2), and one F(3) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one F(1), one F(2), and one F(3) atom. In the seventh Li site, Li(7) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing LiF6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O site, O(2) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(3) atom to form distorted OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)Li2V3 square pyramid,  a cornercorner with one O(6)Li2V3 square pyramid, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(2)Li5 square pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(5)Li2V3 square pyramid,  an edgeedge with one F(3)Li5 square pyramid, edges with two equivalent O(3)Li2V3 square pyramids, and edges with two equivalent O(6)Li2V3 square pyramids. In the third O site, O(3) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(3) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)Li2V3 square pyramid,  a cornercorner with one O(6)Li2V3 square pyramid, corners with two equivalent F(2)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(5)Li2V3 square pyramid,  an edgeedge with one F(1)Li5 square pyramid, edges with two equivalent O(2)Li2V3 square pyramids, and edges with two equivalent O(6)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(3) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)Li2V3 square pyramid, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(5)Li2V3 square pyramid,  an edgeedge with one F(2)Li5 square pyramid, edges with two equivalent O(2)Li2V3 square pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form FLi5 square pyramids that share  a cornercorner with one F(1)Li5 square pyramid, corners with two equivalent O(2)Li2V3 square pyramids, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent F(2)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one F(1)Li5 square pyramid, edges with three equivalent F(2)Li5 square pyramids, and edges with three equivalent F(3)Li5 square pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form FLi5 square pyramids that share  a cornercorner with one F(2)Li5 square pyramid, corners with two equivalent O(2)Li2V3 square pyramids, corners with two equivalent O(3)Li2V3 square pyramids, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one F(2)Li5 square pyramid, edges with three equivalent F(1)Li5 square pyramids, and edges with three equivalent F(3)Li5 square pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form FLi5 square pyramids that share  a cornercorner with one F(3)Li5 square pyramid, corners with two equivalent O(3)Li2V3 square pyramids, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(2)Li5 square pyramids,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one F(3)Li5 square pyramid, edges with three equivalent F(1)Li5 square pyramids, and edges with three equivalent F(2)Li5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.036
_cell_length_c   14.891
_cell_angle_alpha   89.908
_cell_angle_beta   89.908
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   327.401
_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  0.674  0.326  0.000  1.0
  Li  Li1  1  0.665  0.335  0.500  1.0
  Li  Li2  1  0.331  0.669  0.500  1.0
  Li  Li3  1  0.333  0.667  0.000  1.0
  Li  Li4  1  0.005  0.668  0.142  1.0
  Li  Li5  1  0.668  0.671  0.857  1.0
  Li  Li6  1  0.990  0.010  0.000  1.0
  Li  Li7  1  0.332  0.995  0.858  1.0
  Li  Li8  1  0.329  0.332  0.143  1.0
  V  V9  1  0.681  0.005  0.667  1.0
  V  V10  1  0.995  0.319  0.333  1.0
  V  V11  1  0.002  0.668  0.668  1.0
  V  V12  1  0.672  0.678  0.333  1.0
  V  V13  1  0.332  0.998  0.332  1.0
  V  V14  1  0.322  0.328  0.667  1.0
  O  O15  1  0.657  0.001  0.408  1.0
  O  O16  1  0.661  0.332  0.735  1.0
  O  O17  1  0.668  0.339  0.265  1.0
  O  O18  1  0.999  0.343  0.592  1.0
  O  O19  1  0.344  0.675  0.736  1.0
  O  O20  1  0.325  0.656  0.264  1.0
  O  O21  1  0.999  0.657  0.406  1.0
  O  O22  1  0.658  0.658  0.594  1.0
  O  O23  1  0.006  0.002  0.262  1.0
  O  O24  1  0.998  0.994  0.738  1.0
  O  O25  1  0.343  0.001  0.594  1.0
  O  O26  1  0.342  0.342  0.406  1.0
  F  F27  1  0.649  0.985  0.922  1.0
  F  F28  1  0.015  0.351  0.078  1.0
  F  F29  1  0.000  0.691  0.921  1.0
  F  F30  1  0.669  0.648  0.080  1.0
  F  F31  1  0.309  1.000  0.079  1.0
  F  F32  1  0.352  0.331  0.920  1.0
[/CIF]
.
The material structure described by Li3V2(O2F)2 crystallizes in the monoclinic C2 space group. There are seven inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing LiF6 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent V(1)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent V(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with two equivalent V(3)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. In the fourth Li site, Li(4) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing LiF6 octahedra. In the fifth Li site, Li(5) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one F(1), one F(2), and one F(3) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(6), one F(1), one F(2), and one F(3) atom. In the seventh Li site, Li(7) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form edge-sharing LiF6 octahedra. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent V(2)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third V site, V(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form VO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with three equivalent V(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-9°. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the second O site, O(2) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(3) atom to form distorted OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)Li2V3 square pyramid,  a cornercorner with one O(6)Li2V3 square pyramid, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(2)Li5 square pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(5)Li2V3 square pyramid,  an edgeedge with one F(3)Li5 square pyramid, edges with two equivalent O(3)Li2V3 square pyramids, and edges with two equivalent O(6)Li2V3 square pyramids. In the third O site, O(3) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(3) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)Li2V3 square pyramid,  a cornercorner with one O(6)Li2V3 square pyramid, corners with two equivalent F(2)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(5)Li2V3 square pyramid,  an edgeedge with one F(1)Li5 square pyramid, edges with two equivalent O(2)Li2V3 square pyramids, and edges with two equivalent O(6)Li2V3 square pyramids. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one V(1), one V(2), and one V(3) atom to form a mixture of corner and edge-sharing OLi2V3 square pyramids. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one V(1), one V(2), and one V(3) atom to form OLi2V3 square pyramids that share  a cornercorner with one O(1)Li2V3 square pyramid,  a cornercorner with one O(2)Li2V3 square pyramid,  a cornercorner with one O(3)Li2V3 square pyramid,  a cornercorner with one O(4)Li2V3 square pyramid,  a cornercorner with one O(5)Li2V3 square pyramid, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(1)Li2V3 square pyramid,  an edgeedge with one O(4)Li2V3 square pyramid,  an edgeedge with one O(5)Li2V3 square pyramid,  an edgeedge with one F(2)Li5 square pyramid, edges with two equivalent O(2)Li2V3 square pyramids, and edges with two equivalent O(3)Li2V3 square pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form FLi5 square pyramids that share  a cornercorner with one F(1)Li5 square pyramid, corners with two equivalent O(2)Li2V3 square pyramids, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent F(2)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(3)Li2V3 square pyramid,  an edgeedge with one F(1)Li5 square pyramid, edges with three equivalent F(2)Li5 square pyramids, and edges with three equivalent F(3)Li5 square pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form FLi5 square pyramids that share  a cornercorner with one F(2)Li5 square pyramid, corners with two equivalent O(2)Li2V3 square pyramids, corners with two equivalent O(3)Li2V3 square pyramids, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(3)Li5 square pyramids,  an edgeedge with one O(6)Li2V3 square pyramid,  an edgeedge with one F(2)Li5 square pyramid, edges with three equivalent F(1)Li5 square pyramids, and edges with three equivalent F(3)Li5 square pyramids. In the third F site, F(3) is bonded to one Li(1), one Li(4), one Li(5), one Li(6), and one Li(7) atom to form FLi5 square pyramids that share  a cornercorner with one F(3)Li5 square pyramid, corners with two equivalent O(3)Li2V3 square pyramids, corners with two equivalent O(6)Li2V3 square pyramids, corners with two equivalent F(1)Li5 square pyramids, corners with two equivalent F(2)Li5 square pyramids,  an edgeedge with one O(2)Li2V3 square pyramid,  an edgeedge with one F(3)Li5 square pyramid, edges with three equivalent F(1)Li5 square pyramids, and edges with three equivalent F(2)Li5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V2(O2F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.036
_cell_length_c   14.891
_cell_angle_alpha   89.908
_cell_angle_beta   89.908
_cell_angle_gamma   119.903
_symmetry_Int_Tables_number   1
_cell_volume   327.401
_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  0.674  0.326  0.000  1.0
  Li  Li1  1  0.665  0.335  0.500  1.0
  Li  Li2  1  0.331  0.669  0.500  1.0
  Li  Li3  1  0.333  0.667  0.000  1.0
  Li  Li4  1  0.005  0.668  0.142  1.0
  Li  Li5  1  0.668  0.671  0.857  1.0
  Li  Li6  1  0.990  0.010  0.000  1.0
  Li  Li7  1  0.332  0.995  0.858  1.0
  Li  Li8  1  0.329  0.332  0.143  1.0
  V  V9  1  0.681  0.005  0.667  1.0
  V  V10  1  0.995  0.319  0.333  1.0
  V  V11  1  0.002  0.668  0.668  1.0
  V  V12  1  0.672  0.678  0.333  1.0
  V  V13  1  0.332  0.998  0.332  1.0
  V  V14  1  0.322  0.328  0.667  1.0
  O  O15  1  0.657  0.001  0.408  1.0
  O  O16  1  0.661  0.332  0.735  1.0
  O  O17  1  0.668  0.339  0.265  1.0
  O  O18  1  0.999  0.343  0.592  1.0
  O  O19  1  0.344  0.675  0.736  1.0
  O  O20  1  0.325  0.656  0.264  1.0
  O  O21  1  0.999  0.657  0.406  1.0
  O  O22  1  0.658  0.658  0.594  1.0
  O  O23  1  0.006  0.002  0.262  1.0
  O  O24  1  0.998  0.994  0.738  1.0
  O  O25  1  0.343  0.001  0.594  1.0
  O  O26  1  0.342  0.342  0.406  1.0
  F  F27  1  0.649  0.985  0.922  1.0
  F  F28  1  0.015  0.351  0.078  1.0
  F  F29  1  0.000  0.691  0.921  1.0
  F  F30  1  0.669  0.648  0.080  1.0
  F  F31  1  0.309  1.000  0.079  1.0
  F  F32  1  0.352  0.331  0.920  1.0
[/CIF]
.