The material described by Li2V2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with three equivalent V(1)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form VF6 octahedra that share  a cornercorner with one V(2)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, and edges with two equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second V site, V(2) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(7) atoms to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar 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(1), 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(2) and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_Li2V2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   6.908
_cell_length_c   8.573
_cell_angle_alpha   70.618
_cell_angle_beta   75.831
_cell_angle_gamma   85.213
_symmetry_Int_Tables_number   1
_cell_volume   296.100
_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  0.763  0.896  1.0
  Li  Li1  1  0.867  0.979  0.746  1.0
  Li  Li2  1  0.133  0.021  0.254  1.0
  Li  Li3  1  0.667  0.237  0.104  1.0
  V  V4  1  0.294  0.274  0.821  1.0
  V  V5  1  0.820  0.516  0.672  1.0
  V  V6  1  0.180  0.484  0.328  1.0
  V  V7  1  0.706  0.726  0.179  1.0
  F  F8  1  0.634  0.821  0.942  1.0
  F  F9  1  0.909  0.386  0.891  1.0
  F  F10  1  0.460  0.570  0.774  1.0
  F  F11  1  0.930  0.784  0.627  1.0
  F  F12  1  0.681  0.243  0.704  1.0
  F  F13  1  0.162  0.007  0.814  1.0
  F  F14  1  0.184  0.423  0.577  1.0
  F  F15  1  0.816  0.577  0.423  1.0
  F  F16  1  0.838  0.993  0.186  1.0
  F  F17  1  0.319  0.757  0.296  1.0
  F  F18  1  0.070  0.216  0.373  1.0
  F  F19  1  0.540  0.430  0.226  1.0
  F  F20  1  0.091  0.614  0.109  1.0
  F  F21  1  0.366  0.179  0.058  1.0
[/CIF]
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The material described by Li2V2F7 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(3), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with four equivalent V(1)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-62°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with two equivalent V(2)F6 octahedra, corners with three equivalent V(1)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-57°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form VF6 octahedra that share  a cornercorner with one V(2)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)F4 tetrahedra, and edges with two equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles are 21°. In the second V site, V(2) is bonded to one F(2), one F(3), one F(4), one F(5), and two equivalent F(7) atoms to form VF6 octahedra that share  a cornercorner with one V(1)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 tetrahedra,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a trigonal planar 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(1), 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(2) and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one V(1) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one V(1) and two equivalent V(2) atoms. is represented by the CIF card [CIF]
data_Li2V2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.467
_cell_length_b   6.908
_cell_length_c   8.573
_cell_angle_alpha   70.618
_cell_angle_beta   75.831
_cell_angle_gamma   85.213
_symmetry_Int_Tables_number   1
_cell_volume   296.100
_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  0.763  0.896  1.0
  Li  Li1  1  0.867  0.979  0.746  1.0
  Li  Li2  1  0.133  0.021  0.254  1.0
  Li  Li3  1  0.667  0.237  0.104  1.0
  V  V4  1  0.294  0.274  0.821  1.0
  V  V5  1  0.820  0.516  0.672  1.0
  V  V6  1  0.180  0.484  0.328  1.0
  V  V7  1  0.706  0.726  0.179  1.0
  F  F8  1  0.634  0.821  0.942  1.0
  F  F9  1  0.909  0.386  0.891  1.0
  F  F10  1  0.460  0.570  0.774  1.0
  F  F11  1  0.930  0.784  0.627  1.0
  F  F12  1  0.681  0.243  0.704  1.0
  F  F13  1  0.162  0.007  0.814  1.0
  F  F14  1  0.184  0.423  0.577  1.0
  F  F15  1  0.816  0.577  0.423  1.0
  F  F16  1  0.838  0.993  0.186  1.0
  F  F17  1  0.319  0.757  0.296  1.0
  F  F18  1  0.070  0.216  0.373  1.0
  F  F19  1  0.540  0.430  0.226  1.0
  F  F20  1  0.091  0.614  0.109  1.0
  F  F21  1  0.366  0.179  0.058  1.0
[/CIF]
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