The compound described by Li2VO2F is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with six equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the third Li site, Li(3) is bonded to one O(2), three equivalent O(1), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with three equivalent Li(2)O2F4 octahedra, corners with three equivalent V(1)O5F octahedra,  an edgeedge with one Li(2)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with five equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-8°. V(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form VO5F octahedra that share corners with three equivalent Li(1)O4F2 octahedra, corners with three equivalent Li(3)O4F2 octahedra,  an edgeedge with one Li(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent V(1)O5F octahedra, and edges with five equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with three equivalent O(2)Li4V2 octahedra, corners with three equivalent F(1)Li5V octahedra, edges with three equivalent O(2)Li4V2 octahedra, edges with three equivalent F(1)Li5V octahedra, and edges with six equivalent O(1)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent O(2)Li4V2 octahedra, edges with three equivalent O(1)Li3V3 octahedra, edges with three equivalent O(2)Li4V2 octahedra, and edges with six equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-4°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one V(1) atom to form FLi5V octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent F(1)Li5V octahedra, edges with three equivalent O(1)Li3V3 octahedra, edges with three equivalent F(1)Li5V octahedra, and edges with six equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF file [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.941
_cell_length_b   5.197
_cell_length_c   7.833
_cell_angle_alpha   108.418
_cell_angle_beta   100.823
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.340
_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  0.748  0.740  0.496  1.0
  F  F1  1  0.918  0.593  0.837  1.0
  Li  Li2  1  0.833  0.167  0.667  1.0
  Li  Li3  1  0.333  0.667  0.667  1.0
  Li  Li4  1  0.163  0.832  0.327  1.0
  Li  Li5  1  0.503  0.501  0.006  1.0
  O  O6  1  0.088  0.408  0.176  1.0
  O  O7  1  0.579  0.925  0.157  1.0
  O  O8  1  0.420  0.075  0.841  1.0
  O  O9  1  0.246  0.259  0.493  1.0
  V  V10  1  0.668  0.321  0.336  1.0
  V  V11  1  0.999  0.012  0.997  1.0
[/CIF]
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The compound described by Li2VO2F is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent O(2) and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with six equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent V(1)O5F octahedra, edges with four equivalent Li(2)O2F4 octahedra, and edges with four equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(3)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(3)O4F2 octahedra, edges with four equivalent Li(1)O4F2 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-3°. In the third Li site, Li(3) is bonded to one O(2), three equivalent O(1), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with three equivalent Li(2)O2F4 octahedra, corners with three equivalent V(1)O5F octahedra,  an edgeedge with one Li(2)O2F4 octahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with four equivalent Li(3)O4F2 octahedra, and edges with five equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-8°. V(1) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form VO5F octahedra that share corners with three equivalent Li(1)O4F2 octahedra, corners with three equivalent Li(3)O4F2 octahedra,  an edgeedge with one Li(1)O4F2 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent V(1)O5F octahedra, and edges with five equivalent Li(3)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 1-8°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(3) and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with three equivalent O(2)Li4V2 octahedra, corners with three equivalent F(1)Li5V octahedra, edges with three equivalent O(2)Li4V2 octahedra, edges with three equivalent F(1)Li5V octahedra, and edges with six equivalent O(1)Li3V3 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent O(2)Li4V2 octahedra, edges with three equivalent O(1)Li3V3 octahedra, edges with three equivalent O(2)Li4V2 octahedra, and edges with six equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-4°. F(1) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one V(1) atom to form FLi5V octahedra that share corners with three equivalent O(1)Li3V3 octahedra, corners with three equivalent F(1)Li5V octahedra, edges with three equivalent O(1)Li3V3 octahedra, edges with three equivalent F(1)Li5V octahedra, and edges with six equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the CIF file [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.941
_cell_length_b   5.197
_cell_length_c   7.833
_cell_angle_alpha   108.418
_cell_angle_beta   100.823
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.340
_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  0.748  0.740  0.496  1.0
  F  F1  1  0.918  0.593  0.837  1.0
  Li  Li2  1  0.833  0.167  0.667  1.0
  Li  Li3  1  0.333  0.667  0.667  1.0
  Li  Li4  1  0.163  0.832  0.327  1.0
  Li  Li5  1  0.503  0.501  0.006  1.0
  O  O6  1  0.088  0.408  0.176  1.0
  O  O7  1  0.579  0.925  0.157  1.0
  O  O8  1  0.420  0.075  0.841  1.0
  O  O9  1  0.246  0.259  0.493  1.0
  V  V10  1  0.668  0.321  0.336  1.0
  V  V11  1  0.999  0.012  0.997  1.0
[/CIF]
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