The material structure described by LiVF4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form distorted LiF4 tetrahedra that share corners with three equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with four equivalent V(1)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. 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. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two 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 card [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.535
_cell_length_c   5.928
_cell_angle_alpha   63.785
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.787
_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  0.822  0.785  0.974  1.0
  Li  Li1  1  0.322  0.215  0.026  1.0
  V  V2  1  1.000  0.255  0.496  1.0
  V  V3  1  0.500  0.745  0.504  1.0
  F  F4  1  0.919  0.416  0.147  1.0
  F  F5  1  0.796  0.907  0.594  1.0
  F  F6  1  0.698  0.411  0.566  1.0
  F  F7  1  0.588  0.916  0.149  1.0
  F  F8  1  0.419  0.584  0.853  1.0
  F  F9  1  0.296  0.093  0.406  1.0
  F  F10  1  0.198  0.589  0.434  1.0
  F  F11  1  0.088  0.084  0.851  1.0
[/CIF]
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The material structure described by LiVF4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(4) atoms to form distorted LiF4 tetrahedra that share corners with three equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 52-68°. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with four equivalent V(1)F6 octahedra, corners with three equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 32-35°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. 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. In the third F site, F(3) is bonded in a bent 150 degrees geometry to two 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 card [CIF]
data_LiVF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.292
_cell_length_b   5.535
_cell_length_c   5.928
_cell_angle_alpha   63.785
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   155.787
_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  0.822  0.785  0.974  1.0
  Li  Li1  1  0.322  0.215  0.026  1.0
  V  V2  1  1.000  0.255  0.496  1.0
  V  V3  1  0.500  0.745  0.504  1.0
  F  F4  1  0.919  0.416  0.147  1.0
  F  F5  1  0.796  0.907  0.594  1.0
  F  F6  1  0.698  0.411  0.566  1.0
  F  F7  1  0.588  0.916  0.149  1.0
  F  F8  1  0.419  0.584  0.853  1.0
  F  F9  1  0.296  0.093  0.406  1.0
  F  F10  1  0.198  0.589  0.434  1.0
  F  F11  1  0.088  0.084  0.851  1.0
[/CIF]
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