The material structure described by Li3VF8 crystallizes in the orthorhombic C222 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(3) 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) and four equivalent F(3) atoms to form VF6 octahedra that share edges with two equivalent Li(2)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Li(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.291
_cell_length_b   5.291
_cell_length_c   6.318
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.584
_symmetry_Int_Tables_number   1
_cell_volume   163.326
_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  0.160  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.840  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.295  0.705  0.500  1.0
  F  F5  1  0.294  0.706  0.000  1.0
  F  F6  1  0.298  0.268  0.707  1.0
  F  F7  1  0.268  0.298  0.293  1.0
  F  F8  1  0.732  0.702  0.293  1.0
  F  F9  1  0.702  0.732  0.707  1.0
  F  F10  1  0.706  0.294  0.000  1.0
  F  F11  1  0.705  0.295  0.500  1.0
[/CIF]
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The material structure described by Li3VF8 crystallizes in the orthorhombic C222 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent F(2) and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(3) 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) and four equivalent F(3) atoms to form VF6 octahedra that share edges with two equivalent Li(2)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one V(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(2) and two equivalent Li(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(2), and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.291
_cell_length_b   5.291
_cell_length_c   6.318
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.584
_symmetry_Int_Tables_number   1
_cell_volume   163.326
_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  0.160  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.500  0.000  0.840  1.0
  V  V3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.295  0.705  0.500  1.0
  F  F5  1  0.294  0.706  0.000  1.0
  F  F6  1  0.298  0.268  0.707  1.0
  F  F7  1  0.268  0.298  0.293  1.0
  F  F8  1  0.732  0.702  0.293  1.0
  F  F9  1  0.702  0.732  0.707  1.0
  F  F10  1  0.706  0.294  0.000  1.0
  F  F11  1  0.705  0.295  0.500  1.0
[/CIF]
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