The compound described by Li2V(OF)2 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with six equivalent Li(2)O2F4 octahedra and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent V(1)O4F2 octahedra. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(2)O2F4 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.977
_cell_length_c   5.752
_cell_angle_alpha   118.760
_cell_angle_beta   90.000
_cell_angle_gamma   60.331
_symmetry_Int_Tables_number   1
_cell_volume   147.198
_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  0.379  0.741  0.871  1.0
  Li  Li1  1  0.621  0.259  0.129  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.783  0.507  0.253  1.0
  O  O7  1  0.210  0.507  0.253  1.0
  O  O8  1  0.217  0.493  0.747  1.0
  O  O9  1  0.790  0.493  0.747  1.0
  F  F10  1  0.765  0.969  0.243  1.0
  F  F11  1  0.765  0.969  0.726  1.0
  F  F12  1  0.235  0.031  0.274  1.0
  F  F13  1  0.235  0.031  0.757  1.0
[/CIF]
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The compound described by Li2V(OF)2 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with six equivalent Li(2)O2F4 octahedra and corners with six equivalent V(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(1) atoms to form LiO2F4 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent V(1)O4F2 octahedra. V(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form VO4F2 octahedra that share corners with six equivalent Li(1)O2F2 tetrahedra, edges with two equivalent V(1)O4F2 octahedra, and edges with four equivalent Li(2)O2F4 octahedra. O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent V(1) atoms. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   5.977
_cell_length_c   5.752
_cell_angle_alpha   118.760
_cell_angle_beta   90.000
_cell_angle_gamma   60.331
_symmetry_Int_Tables_number   1
_cell_volume   147.198
_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  0.379  0.741  0.871  1.0
  Li  Li1  1  0.621  0.259  0.129  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  V  V4  1  0.000  0.500  0.500  1.0
  V  V5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.783  0.507  0.253  1.0
  O  O7  1  0.210  0.507  0.253  1.0
  O  O8  1  0.217  0.493  0.747  1.0
  O  O9  1  0.790  0.493  0.747  1.0
  F  F10  1  0.765  0.969  0.243  1.0
  F  F11  1  0.765  0.969  0.726  1.0
  F  F12  1  0.235  0.031  0.274  1.0
  F  F13  1  0.235  0.031  0.757  1.0
[/CIF]
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