The material structure described by LiV2F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to four equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent V(1)F6 octahedra and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 35-60°. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with three equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.872
_cell_length_b   7.872
_cell_length_c   5.225
_cell_angle_alpha   75.582
_cell_angle_beta   75.582
_cell_angle_gamma   55.413
_symmetry_Int_Tables_number   1
_cell_volume   255.803
_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  0.520  0.480  0.250  1.0
  Li  Li1  1  0.480  0.520  0.750  1.0
  V  V2  1  0.651  0.014  0.742  1.0
  V  V3  1  0.014  0.651  0.242  1.0
  V  V4  1  0.349  0.986  0.258  1.0
  V  V5  1  0.986  0.349  0.758  1.0
  F  F6  1  0.614  0.277  0.555  1.0
  F  F7  1  0.277  0.614  0.055  1.0
  F  F8  1  0.912  0.849  0.491  1.0
  F  F9  1  0.849  0.912  0.991  1.0
  F  F10  1  0.418  0.188  0.008  1.0
  F  F11  1  0.188  0.418  0.508  1.0
  F  F12  1  0.500  0.000  0.500  1.0
  F  F13  1  0.000  0.500  0.000  1.0
  F  F14  1  0.812  0.582  0.492  1.0
  F  F15  1  0.582  0.812  0.992  1.0
  F  F16  1  0.088  0.151  0.509  1.0
  F  F17  1  0.151  0.088  0.009  1.0
  F  F18  1  0.386  0.723  0.445  1.0
  F  F19  1  0.723  0.386  0.945  1.0
[/CIF]
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The material structure described by LiV2F7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to four equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent V(1)F6 octahedra and edges with two equivalent Li(1)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 35-60°. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form VF6 octahedra that share corners with three equivalent V(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one V(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-41°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent V(1) atoms. In the third F site, F(3) is bonded in a water-like geometry to two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a linear geometry to two equivalent V(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.872
_cell_length_b   7.872
_cell_length_c   5.225
_cell_angle_alpha   75.582
_cell_angle_beta   75.582
_cell_angle_gamma   55.413
_symmetry_Int_Tables_number   1
_cell_volume   255.803
_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  0.520  0.480  0.250  1.0
  Li  Li1  1  0.480  0.520  0.750  1.0
  V  V2  1  0.651  0.014  0.742  1.0
  V  V3  1  0.014  0.651  0.242  1.0
  V  V4  1  0.349  0.986  0.258  1.0
  V  V5  1  0.986  0.349  0.758  1.0
  F  F6  1  0.614  0.277  0.555  1.0
  F  F7  1  0.277  0.614  0.055  1.0
  F  F8  1  0.912  0.849  0.491  1.0
  F  F9  1  0.849  0.912  0.991  1.0
  F  F10  1  0.418  0.188  0.008  1.0
  F  F11  1  0.188  0.418  0.508  1.0
  F  F12  1  0.500  0.000  0.500  1.0
  F  F13  1  0.000  0.500  0.000  1.0
  F  F14  1  0.812  0.582  0.492  1.0
  F  F15  1  0.582  0.812  0.992  1.0
  F  F16  1  0.088  0.151  0.509  1.0
  F  F17  1  0.151  0.088  0.009  1.0
  F  F18  1  0.386  0.723  0.445  1.0
  F  F19  1  0.723  0.386  0.945  1.0
[/CIF]
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