The material described by Li2VF4 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form VF6 octahedra that share corners with four equivalent V(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent V(1) atoms. In the second F site, F(1) is bonded to four equivalent Li(1) and one V(1) atom to form a mixture of edge and corner-sharing FLi4V square pyramids. is represented by the CIF file [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.381
_cell_length_c   5.381
_cell_angle_alpha   134.373
_cell_angle_beta   134.373
_cell_angle_gamma   66.506
_symmetry_Int_Tables_number   1
_cell_volume   78.343
_cell_formula_units_Z   1
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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.766  0.766  0.000  1.0
  F  F4  1  0.234  0.234  0.000  1.0
  F  F5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by Li2VF4 crystallizes in the tetragonal I4/mmm space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with four equivalent Li(1)F6 octahedra, and edges with four equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-8°. V(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form VF6 octahedra that share corners with four equivalent V(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(2) is bonded in a square co-planar geometry to two equivalent Li(1) and two equivalent V(1) atoms. In the second F site, F(1) is bonded to four equivalent Li(1) and one V(1) atom to form a mixture of edge and corner-sharing FLi4V square pyramids. is represented by the CIF file [CIF]
data_Li2VF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.381
_cell_length_b   5.381
_cell_length_c   5.381
_cell_angle_alpha   134.373
_cell_angle_beta   134.373
_cell_angle_gamma   66.506
_symmetry_Int_Tables_number   1
_cell_volume   78.343
_cell_formula_units_Z   1
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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.750  0.250  0.500  1.0
  V  V2  1  0.000  0.000  0.000  1.0
  F  F3  1  0.766  0.766  0.000  1.0
  F  F4  1  0.234  0.234  0.000  1.0
  F  F5  1  0.000  0.500  0.500  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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