The material described by Li2V2OF6 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(2), one F(3), one F(4), and one F(5) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with three equivalent V(2)OF5 octahedra, and corners with three equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 48-58°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(4), and one F(5) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent V(1)O2F4 octahedra, corners with two equivalent V(2)OF5 octahedra, and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-72°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(6) atom to form VO2F4 octahedra that share  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one V(1)O2F4 octahedra, and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second V site, V(2) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(6) atoms to form VOF5 octahedra that share  a cornercorner with one V(1)O2F4 octahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one V(2)OF5 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to 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 Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a 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 trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal non-coplanar 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 non-coplanar geometry to one V(1) and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.513
_cell_length_b   6.317
_cell_length_c   7.799
_cell_angle_alpha   111.249
_cell_angle_beta   101.002
_cell_angle_gamma   104.698
_symmetry_Int_Tables_number   1
_cell_volume   274.666
_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  0.367  0.764  0.066  1.0
  Li  Li1  1  0.074  0.163  0.831  1.0
  Li  Li2  1  0.926  0.837  0.169  1.0
  Li  Li3  1  0.633  0.236  0.934  1.0
  V  V4  1  0.199  0.726  0.574  1.0
  V  V5  1  0.326  0.340  0.276  1.0
  V  V6  1  0.674  0.660  0.724  1.0
  V  V7  1  0.801  0.274  0.426  1.0
  O  O8  1  0.097  0.377  0.387  1.0
  O  O9  1  0.903  0.623  0.613  1.0
  F  F10  1  0.101  0.819  0.377  1.0
  F  F11  1  0.322  0.067  0.775  1.0
  F  F12  1  0.380  0.671  0.792  1.0
  F  F13  1  0.255  0.446  0.073  1.0
  F  F14  1  0.195  0.982  0.108  1.0
  F  F15  1  0.495  0.709  0.501  1.0
  F  F16  1  0.505  0.291  0.499  1.0
  F  F17  1  0.805  0.018  0.892  1.0
  F  F18  1  0.745  0.554  0.927  1.0
  F  F19  1  0.620  0.329  0.208  1.0
  F  F20  1  0.678  0.933  0.225  1.0
  F  F21  1  0.899  0.181  0.623  1.0
[/CIF]
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The material described by Li2V2OF6 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(2), one F(3), one F(4), and one F(5) atom to form LiF4 tetrahedra that share corners with two equivalent V(1)O2F4 octahedra, corners with three equivalent V(2)OF5 octahedra, and corners with three equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 48-58°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(4), and one F(5) atom to form distorted LiF4 trigonal pyramids that share corners with two equivalent V(1)O2F4 octahedra, corners with two equivalent V(2)OF5 octahedra, and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 17-72°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), one F(1), one F(2), one F(3), and one F(6) atom to form VO2F4 octahedra that share  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one V(1)O2F4 octahedra, and edges with two equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles are 24°. In the second V site, V(2) is bonded to one O(1), one F(3), one F(4), one F(5), and two equivalent F(6) atoms to form VOF5 octahedra that share  a cornercorner with one V(1)O2F4 octahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one V(2)OF5 octahedra, and edges with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles are 24°. O(1) is bonded in a distorted T-shaped geometry to one V(2) and two equivalent V(1) atoms. There are six inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to 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 Li(2), and one V(1) atom. In the third F site, F(3) is bonded in a 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 trigonal planar geometry to one Li(1), one Li(2), and one V(2) atom. In the fifth F site, F(5) is bonded in a trigonal non-coplanar 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 non-coplanar geometry to one V(1) and two equivalent V(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V2OF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.513
_cell_length_b   6.317
_cell_length_c   7.799
_cell_angle_alpha   111.249
_cell_angle_beta   101.002
_cell_angle_gamma   104.698
_symmetry_Int_Tables_number   1
_cell_volume   274.666
_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  0.367  0.764  0.066  1.0
  Li  Li1  1  0.074  0.163  0.831  1.0
  Li  Li2  1  0.926  0.837  0.169  1.0
  Li  Li3  1  0.633  0.236  0.934  1.0
  V  V4  1  0.199  0.726  0.574  1.0
  V  V5  1  0.326  0.340  0.276  1.0
  V  V6  1  0.674  0.660  0.724  1.0
  V  V7  1  0.801  0.274  0.426  1.0
  O  O8  1  0.097  0.377  0.387  1.0
  O  O9  1  0.903  0.623  0.613  1.0
  F  F10  1  0.101  0.819  0.377  1.0
  F  F11  1  0.322  0.067  0.775  1.0
  F  F12  1  0.380  0.671  0.792  1.0
  F  F13  1  0.255  0.446  0.073  1.0
  F  F14  1  0.195  0.982  0.108  1.0
  F  F15  1  0.495  0.709  0.501  1.0
  F  F16  1  0.505  0.291  0.499  1.0
  F  F17  1  0.805  0.018  0.892  1.0
  F  F18  1  0.745  0.554  0.927  1.0
  F  F19  1  0.620  0.329  0.208  1.0
  F  F20  1  0.678  0.933  0.225  1.0
  F  F21  1  0.899  0.181  0.623  1.0
[/CIF]
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