The crystal structure described by LiVF4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent Li(1)F6 pentagonal pyramids and edges with four equivalent V(1)F6 octahedra. 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 four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. There are two 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(1) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   5.673
_cell_length_c   5.673
_cell_angle_alpha   138.986
_cell_angle_beta   138.986
_cell_angle_gamma   59.396
_symmetry_Int_Tables_number   1
_cell_volume   77.868
_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  0.750  0.250  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.803  0.803  0.000  1.0
  F  F3  1  0.197  0.197  0.000  1.0
  F  F4  1  0.982  0.482  0.500  1.0
  F  F5  1  0.518  0.018  0.500  1.0
[/CIF]
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The crystal structure described by LiVF4 is beta Vanadium nitride-derived structured and crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form distorted LiF6 pentagonal pyramids that share corners with four equivalent Li(1)F6 pentagonal pyramids and edges with four equivalent V(1)F6 octahedra. 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 four equivalent Li(1)F6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 10°. There are two 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(1) atom. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1) and two equivalent V(1) atoms. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.673
_cell_length_b   5.673
_cell_length_c   5.673
_cell_angle_alpha   138.986
_cell_angle_beta   138.986
_cell_angle_gamma   59.396
_symmetry_Int_Tables_number   1
_cell_volume   77.868
_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  0.750  0.250  0.500  1.0
  V  V1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.803  0.803  0.000  1.0
  F  F3  1  0.197  0.197  0.000  1.0
  F  F4  1  0.982  0.482  0.500  1.0
  F  F5  1  0.518  0.018  0.500  1.0
[/CIF]
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