The compound described by Li3VF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to six equivalent F(2) atoms. In the second V site, V(2) is bonded in an octahedral geometry to six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one V(2) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Li3VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.068
_cell_length_b   6.068
_cell_length_c   6.068
_cell_angle_alpha   91.384
_cell_angle_beta   91.384
_cell_angle_gamma   91.384
_symmetry_Int_Tables_number   1
_cell_volume   223.195
_cell_formula_units_Z   2
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  0.447  0.749  0.939  1.0
  Li  Li1  1  0.251  0.061  0.553  1.0
  Li  Li2  1  0.061  0.553  0.251  1.0
  Li  Li3  1  0.939  0.447  0.749  1.0
  Li  Li4  1  0.749  0.939  0.447  1.0
  Li  Li5  1  0.553  0.251  0.061  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.074  0.694  0.920  1.0
  F  F9  1  0.306  0.080  0.926  1.0
  F  F10  1  0.194  0.399  0.547  1.0
  F  F11  1  0.080  0.926  0.306  1.0
  F  F12  1  0.601  0.453  0.806  1.0
  F  F13  1  0.453  0.806  0.601  1.0
  F  F14  1  0.547  0.194  0.399  1.0
  F  F15  1  0.399  0.547  0.194  1.0
  F  F16  1  0.920  0.074  0.694  1.0
  F  F17  1  0.806  0.601  0.453  1.0
  F  F18  1  0.694  0.920  0.074  1.0
  F  F19  1  0.926  0.306  0.080  1.0
[/CIF]
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The compound described by Li3VF6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. There are two inequivalent V sites. In the first V site, V(1) is bonded in an octahedral geometry to six equivalent F(2) atoms. In the second V site, V(2) is bonded in an octahedral geometry to six equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Li(1) and one V(2) atom to form a mixture of distorted corner and edge-sharing FLi3V trigonal pyramids. In the second F site, F(2) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one V(1) atom. is represented by the CIF card [CIF]
data_Li3VF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.068
_cell_length_b   6.068
_cell_length_c   6.068
_cell_angle_alpha   91.384
_cell_angle_beta   91.384
_cell_angle_gamma   91.384
_symmetry_Int_Tables_number   1
_cell_volume   223.195
_cell_formula_units_Z   2
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  0.447  0.749  0.939  1.0
  Li  Li1  1  0.251  0.061  0.553  1.0
  Li  Li2  1  0.061  0.553  0.251  1.0
  Li  Li3  1  0.939  0.447  0.749  1.0
  Li  Li4  1  0.749  0.939  0.447  1.0
  Li  Li5  1  0.553  0.251  0.061  1.0
  V  V6  1  0.500  0.500  0.500  1.0
  V  V7  1  0.000  0.000  0.000  1.0
  F  F8  1  0.074  0.694  0.920  1.0
  F  F9  1  0.306  0.080  0.926  1.0
  F  F10  1  0.194  0.399  0.547  1.0
  F  F11  1  0.080  0.926  0.306  1.0
  F  F12  1  0.601  0.453  0.806  1.0
  F  F13  1  0.453  0.806  0.601  1.0
  F  F14  1  0.547  0.194  0.399  1.0
  F  F15  1  0.399  0.547  0.194  1.0
  F  F16  1  0.920  0.074  0.694  1.0
  F  F17  1  0.806  0.601  0.453  1.0
  F  F18  1  0.694  0.920  0.074  1.0
  F  F19  1  0.926  0.306  0.080  1.0
[/CIF]
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