The material structure described by LiV2O2F3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(1), one F(2), and one F(3) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   5.940
_cell_length_c   7.138
_cell_angle_alpha   71.065
_cell_angle_beta   71.065
_cell_angle_gamma   51.315
_symmetry_Int_Tables_number   1
_cell_volume   183.408
_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  0.589  0.362  0.981  1.0
  Li  Li1  1  0.362  0.589  0.481  1.0
  V  V2  1  0.793  0.816  0.878  1.0
  V  V3  1  0.816  0.793  0.378  1.0
  V  V4  1  0.189  0.203  0.628  1.0
  V  V5  1  0.203  0.189  0.128  1.0
  O  O6  1  0.981  0.631  0.637  1.0
  O  O7  1  0.631  0.981  0.137  1.0
  O  O8  1  0.374  0.048  0.862  1.0
  O  O9  1  0.048  0.374  0.362  1.0
  F  F10  1  0.155  0.853  0.260  1.0
  F  F11  1  0.556  0.198  0.464  1.0
  F  F12  1  0.198  0.556  0.964  1.0
  F  F13  1  0.793  0.456  0.046  1.0
  F  F14  1  0.456  0.793  0.546  1.0
  F  F15  1  0.853  0.155  0.760  1.0
[/CIF]
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The material structure described by LiV2O2F3 crystallizes in the monoclinic Cc space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(1), one F(2), and one F(3) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(2), two equivalent O(1), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second V site, V(2) is bonded to one O(1), two equivalent O(2), one F(1), one F(2), and one F(3) atom to form a mixture of edge and corner-sharing VO3F3 octahedra. The corner-sharing octahedral tilt angles range from 41-53°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one V(2), and two equivalent V(1) atoms. In the second O site, O(2) is bonded in a trigonal planar geometry to one V(1) and two equivalent V(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.940
_cell_length_b   5.940
_cell_length_c   7.138
_cell_angle_alpha   71.065
_cell_angle_beta   71.065
_cell_angle_gamma   51.315
_symmetry_Int_Tables_number   1
_cell_volume   183.408
_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  0.589  0.362  0.981  1.0
  Li  Li1  1  0.362  0.589  0.481  1.0
  V  V2  1  0.793  0.816  0.878  1.0
  V  V3  1  0.816  0.793  0.378  1.0
  V  V4  1  0.189  0.203  0.628  1.0
  V  V5  1  0.203  0.189  0.128  1.0
  O  O6  1  0.981  0.631  0.637  1.0
  O  O7  1  0.631  0.981  0.137  1.0
  O  O8  1  0.374  0.048  0.862  1.0
  O  O9  1  0.048  0.374  0.362  1.0
  F  F10  1  0.155  0.853  0.260  1.0
  F  F11  1  0.556  0.198  0.464  1.0
  F  F12  1  0.198  0.556  0.964  1.0
  F  F13  1  0.793  0.456  0.046  1.0
  F  F14  1  0.456  0.793  0.546  1.0
  F  F15  1  0.853  0.155  0.760  1.0
[/CIF]
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