The compound described by Li2VO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O5F octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with four 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 octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent V(1)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedra are not tilted. 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 Li(3)O5F octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(3)O5F octahedra, and edges with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-6°. V(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form VO5F octahedra that share  a cornercorner with one Li(2)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 two equivalent V(1)O5F octahedra, and edges with six equivalent Li(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. 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 F(1)Li6 octahedra, corners with five equivalent O(1)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, edges with two equivalent F(2)Li4V2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with six equivalent O(2)Li3V3 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 F(2)Li4V2 octahedra, corners with five equivalent O(2)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent F(2)Li4V2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with six equivalent O(1)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li4V2 octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(2)Li4V2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form FLi4V2 octahedra that share corners with two equivalent O(2)Li3V3 octahedra, corners with four equivalent F(2)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)Li6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.989
_cell_length_b   4.115
_cell_length_c   6.882
_cell_angle_alpha   107.391
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.801
_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  0.000  0.167  0.333  1.0
  F  F1  1  0.500  0.667  0.333  1.0
  Li  Li2  1  0.000  0.667  0.333  1.0
  Li  Li3  1  0.500  0.167  0.333  1.0
  Li  Li4  1  0.000  0.003  0.007  1.0
  Li  Li5  1  0.000  0.330  0.660  1.0
  O  O6  1  1.000  0.507  0.013  1.0
  O  O7  1  0.000  0.827  0.653  1.0
  O  O8  1  0.500  0.996  0.992  1.0
  O  O9  1  0.500  0.337  0.675  1.0
  V  V10  1  0.500  0.497  0.993  1.0
  V  V11  1  0.500  0.837  0.673  1.0
[/CIF]
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The compound described by Li2VO2F is Caswellsilverite-derived structured and crystallizes in the orthorhombic Cmmm space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent Li(3)O5F octahedra, corners with four equivalent Li(1)O2F4 octahedra, edges with four 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 octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(2) atoms to form LiO2F4 octahedra that share corners with two equivalent V(1)O5F octahedra, corners with four equivalent Li(2)O2F4 octahedra, edges with four equivalent Li(1)O2F4 octahedra, edges with four equivalent Li(3)O5F octahedra, and edges with four equivalent V(1)O5F octahedra. The corner-sharing octahedra are not tilted. 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 Li(3)O5F octahedra, edges with two equivalent Li(1)O2F4 octahedra, edges with two equivalent Li(2)O2F4 octahedra, edges with two equivalent Li(3)O5F octahedra, and edges with six equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-6°. V(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(2) atom to form VO5F octahedra that share  a cornercorner with one Li(2)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 two equivalent V(1)O5F octahedra, and edges with six equivalent Li(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 0-7°. 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 F(1)Li6 octahedra, corners with five equivalent O(1)Li4V2 octahedra, edges with two equivalent O(1)Li4V2 octahedra, edges with two equivalent F(2)Li4V2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with six equivalent O(2)Li3V3 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 F(2)Li4V2 octahedra, corners with five equivalent O(2)Li3V3 octahedra, edges with two equivalent O(2)Li3V3 octahedra, edges with two equivalent F(2)Li4V2 octahedra, edges with two equivalent F(1)Li6 octahedra, and edges with six equivalent O(1)Li4V2 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Li(3) atoms to form FLi6 octahedra that share corners with two equivalent O(1)Li4V2 octahedra, corners with four equivalent F(1)Li6 octahedra, edges with four equivalent O(2)Li3V3 octahedra, edges with four equivalent O(1)Li4V2 octahedra, and edges with four equivalent F(2)Li4V2 octahedra. The corner-sharing octahedra are not tilted. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent V(1) atoms to form FLi4V2 octahedra that share corners with two equivalent O(2)Li3V3 octahedra, corners with four equivalent F(2)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)Li6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2VO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.989
_cell_length_b   4.115
_cell_length_c   6.882
_cell_angle_alpha   107.391
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   107.801
_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  0.000  0.167  0.333  1.0
  F  F1  1  0.500  0.667  0.333  1.0
  Li  Li2  1  0.000  0.667  0.333  1.0
  Li  Li3  1  0.500  0.167  0.333  1.0
  Li  Li4  1  0.000  0.003  0.007  1.0
  Li  Li5  1  0.000  0.330  0.660  1.0
  O  O6  1  1.000  0.507  0.013  1.0
  O  O7  1  0.000  0.827  0.653  1.0
  O  O8  1  0.500  0.996  0.992  1.0
  O  O9  1  0.500  0.337  0.675  1.0
  V  V10  1  0.500  0.497  0.993  1.0
  V  V11  1  0.500  0.837  0.673  1.0
[/CIF]
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