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 two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-7°. 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 two equivalent V(1)O5F octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third Li site, Li(3) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, corners with five equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 4-7°. V(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(1) atom to form VO5F octahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with five equivalent Li(3)O5F octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Li(3), and two equivalent V(1) atoms to form OLi4V2 octahedra that share  a cornercorner with one O(1)Li4V2 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), and three equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(1)Li4V2 octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-5°. F(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form FLi5V octahedra that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one O(1)Li4V2 octahedra, corners with four equivalent F(1)Li5V octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.944
_cell_length_b   5.932
_cell_length_c   6.700
_cell_angle_alpha   77.170
_cell_angle_beta   77.311
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.138
_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  0.667  0.333  0.667  1.0
  Li  Li1  1  0.667  0.833  0.667  1.0
  Li  Li2  1  0.999  0.489  0.002  1.0
  Li  Li3  1  0.334  0.178  0.332  1.0
  V  V4  1  0.337  0.662  0.326  1.0
  V  V5  1  0.996  0.005  0.007  1.0
  O  O6  1  0.504  0.235  0.991  1.0
  O  O7  1  0.829  0.431  0.342  1.0
  O  O8  1  0.500  0.764  0.001  1.0
  O  O9  1  0.834  0.902  0.333  1.0
  F  F10  1  0.165  0.079  0.671  1.0
  F  F11  1  0.169  0.588  0.662  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 two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-7°. 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 two equivalent V(1)O5F octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 2-6°. In the third Li site, Li(3) is bonded to two equivalent O(2), three equivalent O(1), and one F(1) atom to form LiO5F octahedra that share  a cornercorner with one Li(1)O2F4 octahedra, corners with five equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 4-7°. V(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(1) atom to form VO5F octahedra that share  a cornercorner with one Li(2)O2F4 octahedra, corners with five equivalent Li(3)O5F octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), three equivalent Li(3), and two equivalent V(1) atoms to form OLi4V2 octahedra that share  a cornercorner with one O(1)Li4V2 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(3), and three equivalent V(1) atoms to form OLi3V3 octahedra that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one F(1)Li5V octahedra, corners with four equivalent O(1)Li4V2 octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-5°. F(1) is bonded to one Li(3), two equivalent Li(1), two equivalent Li(2), and one V(1) atom to form FLi5V octahedra that share  a cornercorner with one O(2)Li3V3 octahedra,  a cornercorner with one O(1)Li4V2 octahedra, corners with four equivalent F(1)Li5V octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-7°. is represented by the CIF card [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.944
_cell_length_b   5.932
_cell_length_c   6.700
_cell_angle_alpha   77.170
_cell_angle_beta   77.311
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   111.138
_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  0.667  0.333  0.667  1.0
  Li  Li1  1  0.667  0.833  0.667  1.0
  Li  Li2  1  0.999  0.489  0.002  1.0
  Li  Li3  1  0.334  0.178  0.332  1.0
  V  V4  1  0.337  0.662  0.326  1.0
  V  V5  1  0.996  0.005  0.007  1.0
  O  O6  1  0.504  0.235  0.991  1.0
  O  O7  1  0.829  0.431  0.342  1.0
  O  O8  1  0.500  0.764  0.001  1.0
  O  O9  1  0.834  0.902  0.333  1.0
  F  F10  1  0.165  0.079  0.671  1.0
  F  F11  1  0.169  0.588  0.662  1.0
[/CIF]
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