The crystal structure described by LiV2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and 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 bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.551
_cell_length_c   10.307
_cell_angle_alpha   79.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.310
_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  0.060  0.500  0.750  1.0
  Li  Li1  1  0.940  0.500  0.250  1.0
  V  V2  1  0.751  0.929  0.927  1.0
  V  V3  1  0.249  0.929  0.427  1.0
  V  V4  1  0.751  0.071  0.573  1.0
  V  V5  1  0.249  0.071  0.073  1.0
  F  F6  1  0.579  0.000  0.750  1.0
  F  F7  1  0.421  0.000  0.250  1.0
  F  F8  1  0.052  0.846  0.606  1.0
  F  F9  1  0.948  0.846  0.106  1.0
  F  F10  1  0.559  0.782  0.516  1.0
  F  F11  1  0.441  0.782  0.016  1.0
  F  F12  1  0.913  0.667  0.870  1.0
  F  F13  1  0.087  0.667  0.370  1.0
  F  F14  1  0.913  0.333  0.630  1.0
  F  F15  1  0.087  0.333  0.130  1.0
  F  F16  1  0.559  0.218  0.984  1.0
  F  F17  1  0.441  0.218  0.484  1.0
  F  F18  1  0.052  0.154  0.894  1.0
  F  F19  1  0.948  0.154  0.394  1.0
[/CIF]
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The crystal structure described by LiV2F7 crystallizes in the monoclinic P2/c space group. Li(1) is bonded in a see-saw-like geometry to two equivalent F(2) and two equivalent F(4) atoms. V(1) is bonded to one F(1), one F(4), two equivalent F(2), and two equivalent F(3) atoms to form a mixture of corner and edge-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1) and 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 bent 150 degrees geometry to one Li(1) and one V(1) atom. is represented by the CIF file [CIF]
data_LiV2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.191
_cell_length_b   5.551
_cell_length_c   10.307
_cell_angle_alpha   79.780
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.310
_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  0.060  0.500  0.750  1.0
  Li  Li1  1  0.940  0.500  0.250  1.0
  V  V2  1  0.751  0.929  0.927  1.0
  V  V3  1  0.249  0.929  0.427  1.0
  V  V4  1  0.751  0.071  0.573  1.0
  V  V5  1  0.249  0.071  0.073  1.0
  F  F6  1  0.579  0.000  0.750  1.0
  F  F7  1  0.421  0.000  0.250  1.0
  F  F8  1  0.052  0.846  0.606  1.0
  F  F9  1  0.948  0.846  0.106  1.0
  F  F10  1  0.559  0.782  0.516  1.0
  F  F11  1  0.441  0.782  0.016  1.0
  F  F12  1  0.913  0.667  0.870  1.0
  F  F13  1  0.087  0.667  0.370  1.0
  F  F14  1  0.913  0.333  0.630  1.0
  F  F15  1  0.087  0.333  0.130  1.0
  F  F16  1  0.559  0.218  0.984  1.0
  F  F17  1  0.441  0.218  0.484  1.0
  F  F18  1  0.052  0.154  0.894  1.0
  F  F19  1  0.948  0.154  0.394  1.0
[/CIF]
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