The material structure described by LiV2F9 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form LiF6 octahedra that share corners with three equivalent V(1)F6 octahedra and corners with three equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(3), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and  a faceface with one V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the second V site, V(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(9) atom to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and  a faceface with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(1) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.095
_cell_length_b   5.095
_cell_length_c   14.439
_cell_angle_alpha   89.925
_cell_angle_beta   89.925
_cell_angle_gamma   60.418
_symmetry_Int_Tables_number   1
_cell_volume   326.011
_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  0.670  0.664  0.502  1.0
  Li  Li1  1  0.664  0.670  0.002  1.0
  V  V2  1  0.998  0.999  0.652  1.0
  V  V3  1  0.000  0.005  0.851  1.0
  V  V4  1  0.005  0.000  0.351  1.0
  V  V5  1  0.999  0.998  0.152  1.0
  F  F6  1  0.322  0.715  0.413  1.0
  F  F7  1  0.315  0.976  0.917  1.0
  F  F8  1  0.715  0.322  0.913  1.0
  F  F9  1  0.976  0.315  0.417  1.0
  F  F10  1  0.014  0.266  0.750  1.0
  F  F11  1  0.701  0.980  0.413  1.0
  F  F12  1  0.968  0.321  0.091  1.0
  F  F13  1  0.980  0.701  0.913  1.0
  F  F14  1  0.266  0.014  0.250  1.0
  F  F15  1  0.321  0.968  0.591  1.0
  F  F16  1  0.011  0.721  0.253  1.0
  F  F17  1  0.971  0.711  0.585  1.0
  F  F18  1  0.315  0.701  0.089  1.0
  F  F19  1  0.264  0.725  0.751  1.0
  F  F20  1  0.711  0.971  0.085  1.0
  F  F21  1  0.721  0.011  0.753  1.0
  F  F22  1  0.701  0.315  0.589  1.0
  F  F23  1  0.725  0.264  0.251  1.0
[/CIF]
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The material structure described by LiV2F9 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(8) atom to form LiF6 octahedra that share corners with three equivalent V(1)F6 octahedra and corners with three equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(3), one F(5), one F(6), one F(7), one F(8), and one F(9) atom to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and  a faceface with one V(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 40-43°. In the second V site, V(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(9) atom to form VF6 octahedra that share corners with three equivalent Li(1)F6 octahedra and  a faceface with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-44°. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the third F site, F(3) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the eighth F site, F(8) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one V(1) atom. In the ninth F site, F(9) is bonded in an L-shaped geometry to one V(1) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.095
_cell_length_b   5.095
_cell_length_c   14.439
_cell_angle_alpha   89.925
_cell_angle_beta   89.925
_cell_angle_gamma   60.418
_symmetry_Int_Tables_number   1
_cell_volume   326.011
_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  0.670  0.664  0.502  1.0
  Li  Li1  1  0.664  0.670  0.002  1.0
  V  V2  1  0.998  0.999  0.652  1.0
  V  V3  1  0.000  0.005  0.851  1.0
  V  V4  1  0.005  0.000  0.351  1.0
  V  V5  1  0.999  0.998  0.152  1.0
  F  F6  1  0.322  0.715  0.413  1.0
  F  F7  1  0.315  0.976  0.917  1.0
  F  F8  1  0.715  0.322  0.913  1.0
  F  F9  1  0.976  0.315  0.417  1.0
  F  F10  1  0.014  0.266  0.750  1.0
  F  F11  1  0.701  0.980  0.413  1.0
  F  F12  1  0.968  0.321  0.091  1.0
  F  F13  1  0.980  0.701  0.913  1.0
  F  F14  1  0.266  0.014  0.250  1.0
  F  F15  1  0.321  0.968  0.591  1.0
  F  F16  1  0.011  0.721  0.253  1.0
  F  F17  1  0.971  0.711  0.585  1.0
  F  F18  1  0.315  0.701  0.089  1.0
  F  F19  1  0.264  0.725  0.751  1.0
  F  F20  1  0.711  0.971  0.085  1.0
  F  F21  1  0.721  0.011  0.753  1.0
  F  F22  1  0.701  0.315  0.589  1.0
  F  F23  1  0.725  0.264  0.251  1.0
[/CIF]
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