The material structure described by LiVF4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(4) atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F5 trigonal bipyramids, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-70°. V(1) is bonded to one F(1), one F(2), one F(4), and three equivalent F(3) atoms to form distorted VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with five equivalent Li(1)F5 trigonal bipyramids, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.676
_cell_length_b   6.676
_cell_length_c   6.646
_cell_angle_alpha   73.792
_cell_angle_beta   73.792
_cell_angle_gamma   35.574
_symmetry_Int_Tables_number   1
_cell_volume   164.770
_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  0.913  0.913  0.704  1.0
  Li  Li1  1  0.087  0.087  0.296  1.0
  V  V2  1  0.796  0.796  0.298  1.0
  V  V3  1  0.204  0.204  0.702  1.0
  F  F4  1  0.928  0.928  0.383  1.0
  F  F5  1  0.862  0.862  0.010  1.0
  F  F6  1  0.276  0.276  0.358  1.0
  F  F7  1  0.353  0.353  0.704  1.0
  F  F8  1  0.647  0.647  0.296  1.0
  F  F9  1  0.724  0.724  0.642  1.0
  F  F10  1  0.138  0.138  0.990  1.0
  F  F11  1  0.072  0.072  0.617  1.0
[/CIF]
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The material structure described by LiVF4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to one F(2), two equivalent F(1), and two equivalent F(4) atoms to form distorted LiF5 trigonal bipyramids that share corners with five equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F5 trigonal bipyramids, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 7-70°. V(1) is bonded to one F(1), one F(2), one F(4), and three equivalent F(3) atoms to form distorted VF6 octahedra that share corners with two equivalent V(1)F6 octahedra, corners with five equivalent Li(1)F5 trigonal bipyramids, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a linear geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to three equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.676
_cell_length_b   6.676
_cell_length_c   6.646
_cell_angle_alpha   73.792
_cell_angle_beta   73.792
_cell_angle_gamma   35.574
_symmetry_Int_Tables_number   1
_cell_volume   164.770
_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  0.913  0.913  0.704  1.0
  Li  Li1  1  0.087  0.087  0.296  1.0
  V  V2  1  0.796  0.796  0.298  1.0
  V  V3  1  0.204  0.204  0.702  1.0
  F  F4  1  0.928  0.928  0.383  1.0
  F  F5  1  0.862  0.862  0.010  1.0
  F  F6  1  0.276  0.276  0.358  1.0
  F  F7  1  0.353  0.353  0.704  1.0
  F  F8  1  0.647  0.647  0.296  1.0
  F  F9  1  0.724  0.724  0.642  1.0
  F  F10  1  0.138  0.138  0.990  1.0
  F  F11  1  0.072  0.072  0.617  1.0
[/CIF]
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