The material structure 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(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O3F3 octahedra, and edges with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 3-6°. 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 Li(1)O6 octahedra, corners with four equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent V(1)O5F octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O2F4 octahedra, edges with three equivalent V(1)O5F octahedra, and edges with four equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li4V2 octahedra, corners with two equivalent F(1)Li5V octahedra, edges with two equivalent F(1)Li5V octahedra, edges with five equivalent O(1)Li3V3 octahedra, and edges with five equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li4V2 octahedra, corners with two equivalent F(1)Li5V octahedra, edges with two equivalent O(2)Li4V2 octahedra, edges with five equivalent O(1)Li3V3 octahedra, and edges with five equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-3°. F(1) is bonded to two equivalent Li(2), three equivalent Li(3), and one V(1) atom to form FLi5V octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li4V2 octahedra, corners with two equivalent F(1)Li5V octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with five equivalent O(2)Li4V2 octahedra, and edges with five equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.945
_cell_length_b   7.904
_cell_length_c   5.161
_cell_angle_alpha   96.440
_cell_angle_beta   73.420
_cell_angle_gamma   79.261
_symmetry_Int_Tables_number   1
_cell_volume   111.391
_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  0.833  0.833  0.500  1.0
  Li  Li1  1  0.333  0.333  0.000  1.0
  Li  Li2  1  0.508  0.507  0.478  1.0
  Li  Li3  1  0.159  0.160  0.522  1.0
  V  V4  1  0.004  0.998  0.994  1.0
  V  V5  1  0.663  0.668  0.006  1.0
  O  O6  1  0.243  0.747  0.767  1.0
  O  O7  1  0.424  0.919  0.233  1.0
  O  O8  1  0.097  0.583  0.223  1.0
  O  O9  1  0.570  0.084  0.777  1.0
  F  F10  1  0.919  0.418  0.745  1.0
  F  F11  1  0.748  0.249  0.255  1.0
[/CIF]
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The material structure 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(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(3)O3F3 octahedra, and edges with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 3-6°. 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 Li(1)O6 octahedra, corners with four equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with four equivalent V(1)O5F octahedra, and edges with six equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-6°. In the third Li site, Li(3) is bonded to one O(1), two equivalent O(2), and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with two equivalent Li(2)O2F4 octahedra, corners with four equivalent V(1)O5F octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O2F4 octahedra, edges with three equivalent V(1)O5F octahedra, and edges with four equivalent Li(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 1-9°. 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 two equivalent Li(1)O6 octahedra, corners with four equivalent Li(3)O3F3 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with three equivalent Li(3)O3F3 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), two equivalent Li(1), and three equivalent V(1) atoms to form OLi3V3 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li4V2 octahedra, corners with two equivalent F(1)Li5V octahedra, edges with two equivalent F(1)Li5V octahedra, edges with five equivalent O(1)Li3V3 octahedra, and edges with five equivalent O(2)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Li(3), and two equivalent V(1) atoms to form OLi4V2 octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li4V2 octahedra, corners with two equivalent F(1)Li5V octahedra, edges with two equivalent O(2)Li4V2 octahedra, edges with five equivalent O(1)Li3V3 octahedra, and edges with five equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-3°. F(1) is bonded to two equivalent Li(2), three equivalent Li(3), and one V(1) atom to form FLi5V octahedra that share corners with two equivalent O(1)Li3V3 octahedra, corners with two equivalent O(2)Li4V2 octahedra, corners with two equivalent F(1)Li5V octahedra, edges with two equivalent O(1)Li3V3 octahedra, edges with five equivalent O(2)Li4V2 octahedra, and edges with five equivalent F(1)Li5V octahedra. The corner-sharing octahedral tilt angles range from 0-10°. is represented by the CIF file [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.945
_cell_length_b   7.904
_cell_length_c   5.161
_cell_angle_alpha   96.440
_cell_angle_beta   73.420
_cell_angle_gamma   79.261
_symmetry_Int_Tables_number   1
_cell_volume   111.391
_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  0.833  0.833  0.500  1.0
  Li  Li1  1  0.333  0.333  0.000  1.0
  Li  Li2  1  0.508  0.507  0.478  1.0
  Li  Li3  1  0.159  0.160  0.522  1.0
  V  V4  1  0.004  0.998  0.994  1.0
  V  V5  1  0.663  0.668  0.006  1.0
  O  O6  1  0.243  0.747  0.767  1.0
  O  O7  1  0.424  0.919  0.233  1.0
  O  O8  1  0.097  0.583  0.223  1.0
  O  O9  1  0.570  0.084  0.777  1.0
  F  F10  1  0.919  0.418  0.745  1.0
  F  F11  1  0.748  0.249  0.255  1.0
[/CIF]
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