The compound 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(5), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent V(2)F6 octahedra, corners with two equivalent Li(2)F5 trigonal bipyramids, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 26-68°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 trigonal bipyramids that share corners with three equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(4), one F(6), one F(7), and two equivalent F(3) atoms to form VF6 octahedra that share  a cornercorner with one V(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F5 trigonal bipyramids,  an edgeedge with one V(1)F6 octahedra, and edges with two equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. 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 three equivalent Li(2)F5 trigonal bipyramids,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), 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 distorted trigonal non-coplanar 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   6.333
_cell_length_b   6.679
_cell_length_c   7.611
_cell_angle_alpha   111.370
_cell_angle_beta   97.450
_cell_angle_gamma   108.115
_symmetry_Int_Tables_number   1
_cell_volume   273.995
_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  0.086  0.176  0.818  1.0
  Li  Li1  1  0.333  0.758  0.110  1.0
  Li  Li2  1  0.667  0.242  0.890  1.0
  Li  Li3  1  0.914  0.824  0.182  1.0
  V  V4  1  0.231  0.733  0.578  1.0
  V  V5  1  0.362  0.333  0.262  1.0
  V  V6  1  0.638  0.667  0.738  1.0
  V  V7  1  0.769  0.267  0.422  1.0
  F  F8  1  0.121  0.769  0.344  1.0
  F  F9  1  0.196  0.987  0.115  1.0
  F  F10  1  0.096  0.363  0.387  1.0
  F  F11  1  0.344  0.669  0.813  1.0
  F  F12  1  0.257  0.432  0.065  1.0
  F  F13  1  0.335  0.071  0.758  1.0
  F  F14  1  0.515  0.698  0.484  1.0
  F  F15  1  0.485  0.302  0.516  1.0
  F  F16  1  0.665  0.929  0.242  1.0
  F  F17  1  0.743  0.568  0.935  1.0
  F  F18  1  0.656  0.331  0.187  1.0
  F  F19  1  0.904  0.637  0.613  1.0
  F  F20  1  0.804  0.013  0.885  1.0
  F  F21  1  0.879  0.231  0.656  1.0
[/CIF]
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The compound 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(5), and one F(6) atom to form distorted LiF4 tetrahedra that share corners with two equivalent V(1)F6 octahedra, corners with two equivalent V(2)F6 octahedra, corners with two equivalent Li(2)F5 trigonal bipyramids, and  an edgeedge with one Li(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 26-68°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(4), one F(5), and one F(6) atom to form distorted LiF5 trigonal bipyramids that share corners with three equivalent V(1)F6 octahedra, corners with three equivalent V(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 41-63°. There are two inequivalent V sites. In the first V site, V(1) is bonded to one F(1), one F(4), one F(6), one F(7), and two equivalent F(3) atoms to form VF6 octahedra that share  a cornercorner with one V(2)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F5 trigonal bipyramids,  an edgeedge with one V(1)F6 octahedra, and edges with two equivalent V(2)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. 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 three equivalent Li(2)F5 trigonal bipyramids,  an edgeedge with one V(2)F6 octahedra, and edges with two equivalent V(1)F6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one V(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one V(1), and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), 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 distorted trigonal non-coplanar 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   6.333
_cell_length_b   6.679
_cell_length_c   7.611
_cell_angle_alpha   111.370
_cell_angle_beta   97.450
_cell_angle_gamma   108.115
_symmetry_Int_Tables_number   1
_cell_volume   273.995
_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  0.086  0.176  0.818  1.0
  Li  Li1  1  0.333  0.758  0.110  1.0
  Li  Li2  1  0.667  0.242  0.890  1.0
  Li  Li3  1  0.914  0.824  0.182  1.0
  V  V4  1  0.231  0.733  0.578  1.0
  V  V5  1  0.362  0.333  0.262  1.0
  V  V6  1  0.638  0.667  0.738  1.0
  V  V7  1  0.769  0.267  0.422  1.0
  F  F8  1  0.121  0.769  0.344  1.0
  F  F9  1  0.196  0.987  0.115  1.0
  F  F10  1  0.096  0.363  0.387  1.0
  F  F11  1  0.344  0.669  0.813  1.0
  F  F12  1  0.257  0.432  0.065  1.0
  F  F13  1  0.335  0.071  0.758  1.0
  F  F14  1  0.515  0.698  0.484  1.0
  F  F15  1  0.485  0.302  0.516  1.0
  F  F16  1  0.665  0.929  0.242  1.0
  F  F17  1  0.743  0.568  0.935  1.0
  F  F18  1  0.656  0.331  0.187  1.0
  F  F19  1  0.904  0.637  0.613  1.0
  F  F20  1  0.804  0.013  0.885  1.0
  F  F21  1  0.879  0.231  0.656  1.0
[/CIF]
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