The compound described by Li2V(OF)2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one F(2), and two equivalent F(1) atoms to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(2)O3F2 trigonal bipyramids, edges with three equivalent V(1)O4F2 octahedra, and edges with two equivalent Li(2)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the second Li site, Li(2) is bonded to three equivalent O(2), one F(1), and one F(2) atom to form distorted LiO3F2 trigonal bipyramids that share corners with three equivalent V(1)O4F2 octahedra, corners with two equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(2)O3F2 trigonal bipyramids,  an edgeedge with one V(1)O4F2 octahedra, edges with two equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(2)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-72°. V(1) is bonded to one O(2), three equivalent O(1), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra,  a cornercorner with one Li(1)O2F3 trigonal bipyramid, corners with three equivalent Li(2)O3F2 trigonal bipyramids, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(2)O3F2 trigonal bipyramid, and edges with three equivalent Li(1)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form OLiV3 trigonal pyramids that share corners with four equivalent O(2)Li4V trigonal bipyramids, corners with two equivalent O(1)LiV3 trigonal pyramids, and edges with two equivalent O(1)LiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), three equivalent Li(2), and one V(1) atom to form distorted OLi4V trigonal bipyramids that share corners with two equivalent O(2)Li4V trigonal bipyramids, corners with four equivalent O(1)LiV3 trigonal pyramids, and edges with two equivalent O(2)Li4V trigonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.871
_cell_length_b   6.320
_cell_length_c   6.627
_cell_angle_alpha   66.190
_cell_angle_beta   89.992
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   148.317
_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
  F  F0  1  0.259  0.276  0.151  1.0
  F  F1  1  0.758  0.724  0.849  1.0
  F  F2  1  0.258  0.111  0.627  1.0
  F  F3  1  0.757  0.889  0.373  1.0
  Li  Li4  1  0.759  0.217  0.229  1.0
  Li  Li5  1  0.258  0.783  0.770  1.0
  Li  Li6  1  0.258  0.408  0.392  1.0
  Li  Li7  1  0.758  0.592  0.608  1.0
  O  O8  1  0.258  0.854  0.061  1.0
  O  O9  1  0.758  0.146  0.939  1.0
  O  O10  1  0.759  0.508  0.312  1.0
  O  O11  1  0.258  0.492  0.688  1.0
  V  V12  1  0.758  0.794  0.119  1.0
  V  V13  1  0.258  0.206  0.881  1.0
[/CIF]
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The compound described by Li2V(OF)2 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one F(2), and two equivalent F(1) atoms to form distorted LiO2F3 trigonal bipyramids that share  a cornercorner with one V(1)O4F2 octahedra, corners with two equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(2)O3F2 trigonal bipyramids, edges with three equivalent V(1)O4F2 octahedra, and edges with two equivalent Li(2)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the second Li site, Li(2) is bonded to three equivalent O(2), one F(1), and one F(2) atom to form distorted LiO3F2 trigonal bipyramids that share corners with three equivalent V(1)O4F2 octahedra, corners with two equivalent Li(1)O2F3 trigonal bipyramids, corners with two equivalent Li(2)O3F2 trigonal bipyramids,  an edgeedge with one V(1)O4F2 octahedra, edges with two equivalent Li(1)O2F3 trigonal bipyramids, and edges with two equivalent Li(2)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 10-72°. V(1) is bonded to one O(2), three equivalent O(1), one F(1), and one F(2) atom to form VO4F2 octahedra that share corners with two equivalent V(1)O4F2 octahedra,  a cornercorner with one Li(1)O2F3 trigonal bipyramid, corners with three equivalent Li(2)O3F2 trigonal bipyramids, edges with two equivalent V(1)O4F2 octahedra,  an edgeedge with one Li(2)O3F2 trigonal bipyramid, and edges with three equivalent Li(1)O2F3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1) and three equivalent V(1) atoms to form OLiV3 trigonal pyramids that share corners with four equivalent O(2)Li4V trigonal bipyramids, corners with two equivalent O(1)LiV3 trigonal pyramids, and edges with two equivalent O(1)LiV3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), three equivalent Li(2), and one V(1) atom to form distorted OLi4V trigonal bipyramids that share corners with two equivalent O(2)Li4V trigonal bipyramids, corners with four equivalent O(1)LiV3 trigonal pyramids, and edges with two equivalent O(2)Li4V trigonal bipyramids. There are two inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the CIF card [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.871
_cell_length_b   6.320
_cell_length_c   6.627
_cell_angle_alpha   66.190
_cell_angle_beta   89.992
_cell_angle_gamma   89.999
_symmetry_Int_Tables_number   1
_cell_volume   148.317
_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
  F  F0  1  0.259  0.276  0.151  1.0
  F  F1  1  0.758  0.724  0.849  1.0
  F  F2  1  0.258  0.111  0.627  1.0
  F  F3  1  0.757  0.889  0.373  1.0
  Li  Li4  1  0.759  0.217  0.229  1.0
  Li  Li5  1  0.258  0.783  0.770  1.0
  Li  Li6  1  0.258  0.408  0.392  1.0
  Li  Li7  1  0.758  0.592  0.608  1.0
  O  O8  1  0.258  0.854  0.061  1.0
  O  O9  1  0.758  0.146  0.939  1.0
  O  O10  1  0.759  0.508  0.312  1.0
  O  O11  1  0.258  0.492  0.688  1.0
  V  V12  1  0.758  0.794  0.119  1.0
  V  V13  1  0.258  0.206  0.881  1.0
[/CIF]
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