The material described by LiV(OF)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(2) atom. V(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.016
_cell_length_b   7.471
_cell_length_c   7.552
_cell_angle_alpha   77.387
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.202
_cell_formula_units_Z   4
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  0.255  0.365  0.372  1.0
  Li  Li1  1  0.245  0.865  0.372  1.0
  Li  Li2  1  0.755  0.135  0.628  1.0
  Li  Li3  1  0.745  0.635  0.628  1.0
  V  V4  1  0.740  0.184  0.207  1.0
  V  V5  1  0.760  0.684  0.207  1.0
  V  V6  1  0.240  0.316  0.793  1.0
  V  V7  1  0.260  0.816  0.793  1.0
  O  O8  1  0.465  0.095  0.310  1.0
  O  O9  1  0.935  0.203  0.384  1.0
  O  O10  1  0.035  0.595  0.310  1.0
  O  O11  1  0.565  0.703  0.384  1.0
  O  O12  1  0.435  0.297  0.616  1.0
  O  O13  1  0.965  0.405  0.690  1.0
  O  O14  1  0.065  0.797  0.616  1.0
  O  O15  1  0.535  0.905  0.690  1.0
  F  F16  1  0.072  0.284  0.039  1.0
  F  F17  1  0.428  0.784  0.039  1.0
  F  F18  1  0.611  0.445  0.184  1.0
  F  F19  1  0.889  0.945  0.184  1.0
  F  F20  1  0.111  0.055  0.816  1.0
  F  F21  1  0.389  0.555  0.816  1.0
  F  F22  1  0.572  0.216  0.961  1.0
  F  F23  1  0.928  0.716  0.961  1.0
[/CIF]
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The material described by LiV(OF)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent O(1), two equivalent O(2), and one F(2) atom. V(1) is bonded to one O(1), one O(2), two equivalent F(1), and two equivalent F(2) atoms to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 33-42°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one V(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one V(1) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal non-coplanar geometry to one Li(1) and two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.016
_cell_length_b   7.471
_cell_length_c   7.552
_cell_angle_alpha   77.387
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   276.202
_cell_formula_units_Z   4
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  0.255  0.365  0.372  1.0
  Li  Li1  1  0.245  0.865  0.372  1.0
  Li  Li2  1  0.755  0.135  0.628  1.0
  Li  Li3  1  0.745  0.635  0.628  1.0
  V  V4  1  0.740  0.184  0.207  1.0
  V  V5  1  0.760  0.684  0.207  1.0
  V  V6  1  0.240  0.316  0.793  1.0
  V  V7  1  0.260  0.816  0.793  1.0
  O  O8  1  0.465  0.095  0.310  1.0
  O  O9  1  0.935  0.203  0.384  1.0
  O  O10  1  0.035  0.595  0.310  1.0
  O  O11  1  0.565  0.703  0.384  1.0
  O  O12  1  0.435  0.297  0.616  1.0
  O  O13  1  0.965  0.405  0.690  1.0
  O  O14  1  0.065  0.797  0.616  1.0
  O  O15  1  0.535  0.905  0.690  1.0
  F  F16  1  0.072  0.284  0.039  1.0
  F  F17  1  0.428  0.784  0.039  1.0
  F  F18  1  0.611  0.445  0.184  1.0
  F  F19  1  0.889  0.945  0.184  1.0
  F  F20  1  0.111  0.055  0.816  1.0
  F  F21  1  0.389  0.555  0.816  1.0
  F  F22  1  0.572  0.216  0.961  1.0
  F  F23  1  0.928  0.716  0.961  1.0
[/CIF]
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