The compound described by Li3V2F9 crystallizes in the trigonal P3c1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent V(1)F6 octahedra, edges with three equivalent V(2)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Li site, Li(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, edges with three equivalent Li(3)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and  a faceface with one V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second V site, V(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted VF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), 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 T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li3V2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.131
_cell_length_c   14.255
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   325.068
_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  0.333  0.667  0.185  1.0
  Li  Li1  1  0.333  0.667  0.483  1.0
  Li  Li2  1  0.333  0.667  0.983  1.0
  Li  Li3  1  0.333  0.667  0.685  1.0
  Li  Li4  1  0.667  0.333  0.001  1.0
  Li  Li5  1  0.667  0.333  0.501  1.0
  V  V6  1  0.000  0.000  0.351  1.0
  V  V7  1  0.000  0.000  0.147  1.0
  V  V8  1  0.000  0.000  0.647  1.0
  V  V9  1  0.000  0.000  0.851  1.0
  F  F10  1  0.019  0.672  0.584  1.0
  F  F11  1  0.328  0.981  0.084  1.0
  F  F12  1  0.019  0.346  0.084  1.0
  F  F13  1  0.328  0.346  0.584  1.0
  F  F14  1  0.272  0.292  0.247  1.0
  F  F15  1  0.654  0.981  0.584  1.0
  F  F16  1  0.323  0.315  0.921  1.0
  F  F17  1  0.654  0.672  0.084  1.0
  F  F18  1  0.272  0.980  0.747  1.0
  F  F19  1  0.323  0.009  0.421  1.0
  F  F20  1  0.708  0.728  0.747  1.0
  F  F21  1  0.685  0.677  0.421  1.0
  F  F22  1  0.991  0.677  0.921  1.0
  F  F23  1  0.020  0.728  0.247  1.0
  F  F24  1  0.685  0.009  0.921  1.0
  F  F25  1  0.708  0.980  0.247  1.0
  F  F26  1  0.991  0.315  0.421  1.0
  F  F27  1  0.020  0.292  0.747  1.0
[/CIF]
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The compound described by Li3V2F9 crystallizes in the trigonal P3c1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with three equivalent Li(3)F6 octahedra, corners with three equivalent V(1)F6 octahedra, edges with three equivalent V(2)F6 octahedra, and  a faceface with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-46°. In the second Li site, Li(2) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, edges with three equivalent Li(3)F6 octahedra, and  a faceface with one Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the third Li site, Li(3) is bonded to three equivalent F(1) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are two inequivalent V sites. In the first V site, V(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, and  a faceface with one V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second V site, V(2) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted VF6 octahedra that share corners with three equivalent Li(2)F6 octahedra, corners with three equivalent Li(3)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and  a faceface with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Li(3), 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 T-shaped geometry to one Li(1), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(2), one Li(3), and one V(1) atom. is represented by the CIF file [CIF]
data_Li3V2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.131
_cell_length_b   5.131
_cell_length_c   14.255
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   325.068
_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  0.333  0.667  0.185  1.0
  Li  Li1  1  0.333  0.667  0.483  1.0
  Li  Li2  1  0.333  0.667  0.983  1.0
  Li  Li3  1  0.333  0.667  0.685  1.0
  Li  Li4  1  0.667  0.333  0.001  1.0
  Li  Li5  1  0.667  0.333  0.501  1.0
  V  V6  1  0.000  0.000  0.351  1.0
  V  V7  1  0.000  0.000  0.147  1.0
  V  V8  1  0.000  0.000  0.647  1.0
  V  V9  1  0.000  0.000  0.851  1.0
  F  F10  1  0.019  0.672  0.584  1.0
  F  F11  1  0.328  0.981  0.084  1.0
  F  F12  1  0.019  0.346  0.084  1.0
  F  F13  1  0.328  0.346  0.584  1.0
  F  F14  1  0.272  0.292  0.247  1.0
  F  F15  1  0.654  0.981  0.584  1.0
  F  F16  1  0.323  0.315  0.921  1.0
  F  F17  1  0.654  0.672  0.084  1.0
  F  F18  1  0.272  0.980  0.747  1.0
  F  F19  1  0.323  0.009  0.421  1.0
  F  F20  1  0.708  0.728  0.747  1.0
  F  F21  1  0.685  0.677  0.421  1.0
  F  F22  1  0.991  0.677  0.921  1.0
  F  F23  1  0.020  0.728  0.247  1.0
  F  F24  1  0.685  0.009  0.921  1.0
  F  F25  1  0.708  0.980  0.247  1.0
  F  F26  1  0.991  0.315  0.421  1.0
  F  F27  1  0.020  0.292  0.747  1.0
[/CIF]
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