The material structure described by LiV2O2F3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(3) atom to form distorted VO5F octahedra that share  a cornercorner with one V(2)O2F4 octahedra, corners with two equivalent V(1)O5F octahedra, edges with three equivalent V(2)O2F4 octahedra, and edges with three equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-34°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share  a cornercorner with one V(1)O5F octahedra, corners with two equivalent V(2)O2F4 octahedra, and edges with three equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-28°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form OV4 trigonal pyramids that share  a cornercorner with one F(2)Li3V trigonal pyramid, corners with two equivalent O(2)V4 trigonal pyramids, and edges with two equivalent O(2)V4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one V(2) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one V(2) atom to form FLi3V trigonal pyramids that share  a cornercorner with one O(2)V4 trigonal pyramid, corners with two equivalent F(2)Li3V trigonal pyramids, and edges with two equivalent F(2)Li3V trigonal pyramids. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one V(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_LiV2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.367
_cell_length_c   10.147
_cell_angle_alpha   89.860
_cell_angle_beta   89.860
_cell_angle_gamma   43.284
_symmetry_Int_Tables_number   1
_cell_volume   200.415
_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  0.869  0.869  0.054  1.0
  Li  Li1  1  0.131  0.131  0.946  1.0
  V  V2  1  0.862  0.862  0.446  1.0
  V  V3  1  0.811  0.811  0.744  1.0
  V  V4  1  0.189  0.189  0.256  1.0
  V  V5  1  0.138  0.138  0.554  1.0
  O  O6  1  0.958  0.958  0.620  1.0
  O  O7  1  0.306  0.306  0.422  1.0
  O  O8  1  0.694  0.694  0.578  1.0
  O  O9  1  0.042  0.042  0.380  1.0
  F  F10  1  0.951  0.951  0.880  1.0
  F  F11  1  0.308  0.308  0.096  1.0
  F  F12  1  0.738  0.738  0.261  1.0
  F  F13  1  0.262  0.262  0.739  1.0
  F  F14  1  0.692  0.692  0.904  1.0
  F  F15  1  0.049  0.049  0.120  1.0
[/CIF]
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The material structure described by LiV2O2F3 crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(3) atom to form distorted VO5F octahedra that share  a cornercorner with one V(2)O2F4 octahedra, corners with two equivalent V(1)O5F octahedra, edges with three equivalent V(2)O2F4 octahedra, and edges with three equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-34°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share  a cornercorner with one V(1)O5F octahedra, corners with two equivalent V(2)O2F4 octahedra, and edges with three equivalent V(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 21-28°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the second O site, O(2) is bonded to one V(2) and three equivalent V(1) atoms to form OV4 trigonal pyramids that share  a cornercorner with one F(2)Li3V trigonal pyramid, corners with two equivalent O(2)V4 trigonal pyramids, and edges with two equivalent O(2)V4 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one V(2) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one V(2) atom to form FLi3V trigonal pyramids that share  a cornercorner with one O(2)V4 trigonal pyramid, corners with two equivalent F(2)Li3V trigonal pyramids, and edges with two equivalent F(2)Li3V trigonal pyramids. In the third F site, F(3) is bonded in a 4-coordinate geometry to one Li(1), one V(1), and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_LiV2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.367
_cell_length_b   5.367
_cell_length_c   10.147
_cell_angle_alpha   89.860
_cell_angle_beta   89.860
_cell_angle_gamma   43.284
_symmetry_Int_Tables_number   1
_cell_volume   200.415
_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  0.869  0.869  0.054  1.0
  Li  Li1  1  0.131  0.131  0.946  1.0
  V  V2  1  0.862  0.862  0.446  1.0
  V  V3  1  0.811  0.811  0.744  1.0
  V  V4  1  0.189  0.189  0.256  1.0
  V  V5  1  0.138  0.138  0.554  1.0
  O  O6  1  0.958  0.958  0.620  1.0
  O  O7  1  0.306  0.306  0.422  1.0
  O  O8  1  0.694  0.694  0.578  1.0
  O  O9  1  0.042  0.042  0.380  1.0
  F  F10  1  0.951  0.951  0.880  1.0
  F  F11  1  0.308  0.308  0.096  1.0
  F  F12  1  0.738  0.738  0.261  1.0
  F  F13  1  0.262  0.262  0.739  1.0
  F  F14  1  0.692  0.692  0.904  1.0
  F  F15  1  0.049  0.049  0.120  1.0
[/CIF]
.