The material structure described by Li3VF8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted linear geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share edges with two equivalent V(1)F6 octahedra. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share edges with two equivalent Li(2)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Li(2) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2) and two equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Li3VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   5.849
_cell_length_c   5.599
_cell_angle_alpha   72.078
_cell_angle_beta   72.078
_cell_angle_gamma   106.033
_symmetry_Int_Tables_number   1
_cell_volume   158.157
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.163  0.163  0.616  1.0
  F  F5  1  0.194  0.806  0.000  1.0
  F  F6  1  0.806  0.194  0.000  1.0
  F  F7  1  0.837  0.837  0.384  1.0
  F  F8  1  0.254  0.254  0.001  1.0
  F  F9  1  0.303  0.697  0.500  1.0
  F  F10  1  0.697  0.303  0.500  1.0
  F  F11  1  0.746  0.746  0.999  1.0
[/CIF]
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The material structure described by Li3VF8 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted linear geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(4) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted LiF6 octahedra that share edges with two equivalent V(1)F6 octahedra. V(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share edges with two equivalent Li(2)F6 octahedra. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one V(1) atom. In the second F site, F(2) is bonded in a distorted single-bond geometry to two equivalent Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a distorted L-shaped geometry to one Li(2) and one V(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Li(2) and two equivalent Li(1) atoms. is represented by the CIF card [CIF]
data_Li3VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   5.849
_cell_length_c   5.599
_cell_angle_alpha   72.078
_cell_angle_beta   72.078
_cell_angle_gamma   106.033
_symmetry_Int_Tables_number   1
_cell_volume   158.157
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  V  V3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.163  0.163  0.616  1.0
  F  F5  1  0.194  0.806  0.000  1.0
  F  F6  1  0.806  0.194  0.000  1.0
  F  F7  1  0.837  0.837  0.384  1.0
  F  F8  1  0.254  0.254  0.001  1.0
  F  F9  1  0.303  0.697  0.500  1.0
  F  F10  1  0.697  0.303  0.500  1.0
  F  F11  1  0.746  0.746  0.999  1.0
[/CIF]
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