The material described by Li5VF8 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form LiF6 octahedra that share edges with two equivalent V(1)F6 octahedra and edges with eight equivalent Li(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 and edges with eight equivalent Li(1)F6 octahedra. There are three 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  a cornercorner with one F(1)Li4V square pyramid, corners with four equivalent F(2)Li5 square pyramids, edges with two equivalent F(1)Li4V square pyramids, and edges with two equivalent F(2)Li5 square pyramids. In the second F site, F(2) is bonded to one Li(2) and four equivalent Li(1) atoms to form FLi5 square pyramids that share  a cornercorner with one F(2)Li5 square pyramid, corners with four equivalent F(1)Li4V square pyramids, edges with two equivalent F(1)Li4V square pyramids, and edges with two equivalent F(2)Li5 square pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Li5VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.172
_cell_length_b   5.172
_cell_length_c   5.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.526
_symmetry_Int_Tables_number   1
_cell_volume   148.403
_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  0.228  1.0
  Li  Li1  1  0.000  0.500  0.772  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.228  1.0
  Li  Li4  1  0.500  0.000  0.772  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.265  0.735  0.500  1.0
  F  F7  1  0.269  0.731  0.000  1.0
  F  F8  1  0.273  0.273  0.260  1.0
  F  F9  1  0.273  0.273  0.740  1.0
  F  F10  1  0.727  0.727  0.260  1.0
  F  F11  1  0.727  0.727  0.740  1.0
  F  F12  1  0.731  0.269  0.000  1.0
  F  F13  1  0.735  0.265  0.500  1.0
[/CIF]
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The material described by Li5VF8 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)F6 octahedra, edges with two equivalent V(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form LiF6 octahedra that share edges with two equivalent V(1)F6 octahedra and edges with eight equivalent Li(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 and edges with eight equivalent Li(1)F6 octahedra. There are three 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  a cornercorner with one F(1)Li4V square pyramid, corners with four equivalent F(2)Li5 square pyramids, edges with two equivalent F(1)Li4V square pyramids, and edges with two equivalent F(2)Li5 square pyramids. In the second F site, F(2) is bonded to one Li(2) and four equivalent Li(1) atoms to form FLi5 square pyramids that share  a cornercorner with one F(2)Li5 square pyramid, corners with four equivalent F(1)Li4V square pyramids, edges with two equivalent F(1)Li4V square pyramids, and edges with two equivalent F(2)Li5 square pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one V(1) atom. is represented by the CIF card [CIF]
data_Li5VF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.172
_cell_length_b   5.172
_cell_length_c   5.963
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.526
_symmetry_Int_Tables_number   1
_cell_volume   148.403
_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  0.228  1.0
  Li  Li1  1  0.000  0.500  0.772  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.000  0.228  1.0
  Li  Li4  1  0.500  0.000  0.772  1.0
  V  V5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.265  0.735  0.500  1.0
  F  F7  1  0.269  0.731  0.000  1.0
  F  F8  1  0.273  0.273  0.260  1.0
  F  F9  1  0.273  0.273  0.740  1.0
  F  F10  1  0.727  0.727  0.260  1.0
  F  F11  1  0.727  0.727  0.740  1.0
  F  F12  1  0.731  0.269  0.000  1.0
  F  F13  1  0.735  0.265  0.500  1.0
[/CIF]
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