The crystal structure described by Li6VF8 crystallizes in the cubic Fm-3m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. V(1) is bonded to six equivalent F(1) atoms to form VF6 octahedra that share edges with twelve equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(1) and one V(1) atom to form FLi4V square pyramids that share corners with nine equivalent F(1)Li4V square pyramids, edges with four equivalent F(2)Li6 octahedra, and edges with four equivalent F(1)Li4V square pyramids. In the second F site, F(2) is bonded to six equivalent Li(1) atoms to form FLi6 octahedra that share corners with six equivalent F(2)Li6 octahedra and edges with twelve equivalent F(1)Li4V square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   5.939
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   148.111
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Li  Li5  1  0.000  0.500  0.500  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  F  F7  1  0.246  0.754  0.754  1.0
  F  F8  1  0.250  0.250  0.250  1.0
  F  F9  1  0.750  0.750  0.750  1.0
  F  F10  1  0.754  0.246  0.246  1.0
  F  F11  1  0.246  0.246  0.754  1.0
  F  F12  1  0.246  0.754  0.246  1.0
  F  F13  1  0.754  0.246  0.754  1.0
  F  F14  1  0.754  0.754  0.246  1.0
[/CIF]
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The crystal structure described by Li6VF8 crystallizes in the cubic Fm-3m space group. Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with eight equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. V(1) is bonded to six equivalent F(1) atoms to form VF6 octahedra that share edges with twelve equivalent Li(1)F6 octahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Li(1) and one V(1) atom to form FLi4V square pyramids that share corners with nine equivalent F(1)Li4V square pyramids, edges with four equivalent F(2)Li6 octahedra, and edges with four equivalent F(1)Li4V square pyramids. In the second F site, F(2) is bonded to six equivalent Li(1) atoms to form FLi6 octahedra that share corners with six equivalent F(2)Li6 octahedra and edges with twelve equivalent F(1)Li4V square pyramids. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.939
_cell_length_b   5.939
_cell_length_c   5.939
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   148.111
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Li  Li4  1  0.500  0.000  0.000  1.0
  Li  Li5  1  0.000  0.500  0.500  1.0
  V  V6  1  0.000  0.000  0.000  1.0
  F  F7  1  0.246  0.754  0.754  1.0
  F  F8  1  0.250  0.250  0.250  1.0
  F  F9  1  0.750  0.750  0.750  1.0
  F  F10  1  0.754  0.246  0.246  1.0
  F  F11  1  0.246  0.246  0.754  1.0
  F  F12  1  0.246  0.754  0.246  1.0
  F  F13  1  0.754  0.246  0.754  1.0
  F  F14  1  0.754  0.754  0.246  1.0
[/CIF]
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