The crystal structure described by Li2V2OF6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(4), one F(5), and one F(6) atom. In the second Li site, Li(2) is bonded to two equivalent O(1), one F(1), one F(2), one F(5), and one F(6) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent V(1)OF5 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 17-34°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(3) atoms to form VOF5 octahedra that share  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent Li(2)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VOF5 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one V(1)OF5 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 13-34°. O(1) is bonded to two equivalent Li(2), one V(1), and one V(2) atom to form distorted edge-sharing OLi2V2 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. is represented by the CIF file [CIF]
data_Li2V2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.483
_cell_length_b   8.769
_cell_length_c   6.597
_cell_angle_alpha   107.744
_cell_angle_beta   94.256
_cell_angle_gamma   75.305
_symmetry_Int_Tables_number   1
_cell_volume   292.207
_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  0.119  0.263  0.578  1.0
  Li  Li1  1  0.881  0.737  0.422  1.0
  Li  Li2  1  0.561  0.374  0.770  1.0
  Li  Li3  1  0.438  0.626  0.230  1.0
  V  V4  1  0.673  0.816  0.999  1.0
  V  V5  1  0.225  0.696  0.783  1.0
  V  V6  1  0.327  0.184  0.002  1.0
  V  V7  1  0.776  0.304  0.216  1.0
  O  O8  1  0.452  0.375  0.107  1.0
  O  O9  1  0.548  0.625  0.893  1.0
  F  F10  1  0.404  0.152  0.712  1.0
  F  F11  1  0.595  0.848  0.289  1.0
  F  F12  1  0.951  0.270  0.938  1.0
  F  F13  1  0.049  0.730  0.062  1.0
  F  F14  1  0.690  0.069  0.087  1.0
  F  F15  1  0.310  0.931  0.913  1.0
  F  F16  1  0.158  0.199  0.267  1.0
  F  F17  1  0.842  0.801  0.733  1.0
  F  F18  1  0.756  0.293  0.505  1.0
  F  F19  1  0.244  0.707  0.495  1.0
  F  F20  1  0.209  0.463  0.680  1.0
  F  F21  1  0.791  0.537  0.320  1.0
[/CIF]
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The crystal structure described by Li2V2OF6 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(1), one F(4), one F(5), and one F(6) atom. In the second Li site, Li(2) is bonded to two equivalent O(1), one F(1), one F(2), one F(5), and one F(6) atom to form distorted LiO2F4 octahedra that share  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent V(1)OF5 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 17-34°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(2), one F(4), and two equivalent F(3) atoms to form VOF5 octahedra that share  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent Li(2)O2F4 octahedra,  an edgeedge with one Li(2)O2F4 octahedra,  an edgeedge with one V(1)OF5 octahedra, and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 13-23°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form VOF5 octahedra that share  a cornercorner with one Li(2)O2F4 octahedra,  a cornercorner with one V(1)OF5 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 13-34°. O(1) is bonded to two equivalent Li(2), one V(1), and one V(2) atom to form distorted edge-sharing OLi2V2 trigonal pyramids. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(2) atom. In the sixth F site, F(6) is bonded in a T-shaped geometry to one Li(1), one Li(2), and one V(2) atom. is represented by the CIF file [CIF]
data_Li2V2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.483
_cell_length_b   8.769
_cell_length_c   6.597
_cell_angle_alpha   107.744
_cell_angle_beta   94.256
_cell_angle_gamma   75.305
_symmetry_Int_Tables_number   1
_cell_volume   292.207
_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  0.119  0.263  0.578  1.0
  Li  Li1  1  0.881  0.737  0.422  1.0
  Li  Li2  1  0.561  0.374  0.770  1.0
  Li  Li3  1  0.438  0.626  0.230  1.0
  V  V4  1  0.673  0.816  0.999  1.0
  V  V5  1  0.225  0.696  0.783  1.0
  V  V6  1  0.327  0.184  0.002  1.0
  V  V7  1  0.776  0.304  0.216  1.0
  O  O8  1  0.452  0.375  0.107  1.0
  O  O9  1  0.548  0.625  0.893  1.0
  F  F10  1  0.404  0.152  0.712  1.0
  F  F11  1  0.595  0.848  0.289  1.0
  F  F12  1  0.951  0.270  0.938  1.0
  F  F13  1  0.049  0.730  0.062  1.0
  F  F14  1  0.690  0.069  0.087  1.0
  F  F15  1  0.310  0.931  0.913  1.0
  F  F16  1  0.158  0.199  0.267  1.0
  F  F17  1  0.842  0.801  0.733  1.0
  F  F18  1  0.756  0.293  0.505  1.0
  F  F19  1  0.244  0.707  0.495  1.0
  F  F20  1  0.209  0.463  0.680  1.0
  F  F21  1  0.791  0.537  0.320  1.0
[/CIF]
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