The structure described by LiVF3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with three equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent V(1)F6 octahedra, and edges with three equivalent V(2)F6 octahedra. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted VF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, edges with three equivalent V(1)F6 octahedra, and edges with two equivalent Li(1)F4 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing FLiV3 tetrahedra. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   7.257
_cell_length_c   5.782
_cell_angle_alpha   70.992
_cell_angle_beta   70.992
_cell_angle_gamma   80.270
_symmetry_Int_Tables_number   1
_cell_volume   271.507
_cell_formula_units_Z   4
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  0.771  0.621  0.324  1.0
  Li  Li1  1  0.621  0.771  0.824  1.0
  Li  Li2  1  0.379  0.229  0.176  1.0
  Li  Li3  1  0.229  0.379  0.676  1.0
  V  V4  1  0.907  0.093  0.250  1.0
  V  V5  1  0.269  0.731  0.250  1.0
  V  V6  1  0.731  0.269  0.750  1.0
  V  V7  1  0.093  0.907  0.750  1.0
  F  F8  1  0.977  0.812  0.167  1.0
  F  F9  1  0.812  0.977  0.667  1.0
  F  F10  1  0.852  0.352  0.346  1.0
  F  F11  1  0.568  0.719  0.184  1.0
  F  F12  1  0.352  0.852  0.846  1.0
  F  F13  1  0.719  0.568  0.684  1.0
  F  F14  1  0.281  0.432  0.316  1.0
  F  F15  1  0.648  0.148  0.154  1.0
  F  F16  1  0.432  0.281  0.816  1.0
  F  F17  1  0.148  0.648  0.654  1.0
  F  F18  1  0.188  0.023  0.333  1.0
  F  F19  1  0.023  0.188  0.833  1.0
[/CIF]
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The structure described by LiVF3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with three equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 21-62°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form VF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent V(1)F6 octahedra, and edges with three equivalent V(2)F6 octahedra. In the second V site, V(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted VF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, edges with three equivalent V(1)F6 octahedra, and edges with two equivalent Li(1)F4 tetrahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one V(2), and two equivalent V(1) atoms to form a mixture of distorted corner and edge-sharing FLiV3 tetrahedra. In the second F site, F(2) is bonded in a T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   7.257
_cell_length_c   5.782
_cell_angle_alpha   70.992
_cell_angle_beta   70.992
_cell_angle_gamma   80.270
_symmetry_Int_Tables_number   1
_cell_volume   271.507
_cell_formula_units_Z   4
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  0.771  0.621  0.324  1.0
  Li  Li1  1  0.621  0.771  0.824  1.0
  Li  Li2  1  0.379  0.229  0.176  1.0
  Li  Li3  1  0.229  0.379  0.676  1.0
  V  V4  1  0.907  0.093  0.250  1.0
  V  V5  1  0.269  0.731  0.250  1.0
  V  V6  1  0.731  0.269  0.750  1.0
  V  V7  1  0.093  0.907  0.750  1.0
  F  F8  1  0.977  0.812  0.167  1.0
  F  F9  1  0.812  0.977  0.667  1.0
  F  F10  1  0.852  0.352  0.346  1.0
  F  F11  1  0.568  0.719  0.184  1.0
  F  F12  1  0.352  0.852  0.846  1.0
  F  F13  1  0.719  0.568  0.684  1.0
  F  F14  1  0.281  0.432  0.316  1.0
  F  F15  1  0.648  0.148  0.154  1.0
  F  F16  1  0.432  0.281  0.816  1.0
  F  F17  1  0.148  0.648  0.654  1.0
  F  F18  1  0.188  0.023  0.333  1.0
  F  F19  1  0.023  0.188  0.833  1.0
[/CIF]
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