The material described by LiV3(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(2), one F(5), one F(6), and one F(7) atom to form distorted LiF4 tetrahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with two equivalent V(2)O3F4 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(2), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(3)O3F3 octahedra,  a cornercorner with one V(2)O3F4 pentagonal bipyramid, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(2)O3F4 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 26-48°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one F(1), one F(4), one F(6), and one F(7) atom to form distorted VO3F4 pentagonal bipyramids that share  a cornercorner with one V(1)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one F(1), one F(3), and one F(8) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra,  a cornercorner with one V(2)O3F4 pentagonal bipyramid, and  an edgeedge with one V(2)O3F4 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 26-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(2) and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one V(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.839
_cell_length_c   6.979
_cell_angle_alpha   103.190
_cell_angle_beta   103.628
_cell_angle_gamma   92.781
_symmetry_Int_Tables_number   1
_cell_volume   208.520
_cell_formula_units_Z   1
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  0.208  0.455  0.620  1.0
  V  V1  1  0.618  0.171  0.339  1.0
  V  V2  1  0.307  0.638  0.162  1.0
  V  V3  1  0.981  0.015  0.971  1.0
  O  O4  1  0.834  0.065  0.203  1.0
  O  O5  1  0.535  0.401  0.233  1.0
  O  O6  1  0.311  0.952  0.151  1.0
  O  O7  1  0.096  0.296  0.017  1.0
  F  F8  1  0.964  0.673  0.012  1.0
  F  F9  1  0.866  0.309  0.572  1.0
  F  F10  1  0.664  0.989  0.821  1.0
  F  F11  1  0.595  0.807  0.375  1.0
  F  F12  1  0.395  0.213  0.510  1.0
  F  F13  1  0.393  0.566  0.920  1.0
  F  F14  1  0.158  0.605  0.362  1.0
  F  F15  1  0.092  0.884  0.752  1.0
[/CIF]
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The material described by LiV3(OF2)4 crystallizes in the triclinic P1 space group. Li(1) is bonded to one F(2), one F(5), one F(6), and one F(7) atom to form distorted LiF4 tetrahedra that share corners with two equivalent V(1)O3F3 octahedra and corners with two equivalent V(2)O3F4 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(2), one O(3), one F(2), one F(4), and one F(5) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(3)O3F3 octahedra,  a cornercorner with one V(2)O3F4 pentagonal bipyramid, corners with two equivalent Li(1)F4 tetrahedra, and  an edgeedge with one V(2)O3F4 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 26-48°. In the second V site, V(2) is bonded to one O(2), one O(3), one O(4), one F(1), one F(4), one F(6), and one F(7) atom to form distorted VO3F4 pentagonal bipyramids that share  a cornercorner with one V(1)O3F3 octahedra,  a cornercorner with one V(3)O3F3 octahedra, corners with two equivalent Li(1)F4 tetrahedra,  an edgeedge with one V(1)O3F3 octahedra, and  an edgeedge with one V(3)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-26°. In the third V site, V(3) is bonded to one O(1), one O(3), one O(4), one F(1), one F(3), and one F(8) atom to form distorted VO3F3 octahedra that share corners with two equivalent V(1)O3F3 octahedra,  a cornercorner with one V(2)O3F4 pentagonal bipyramid, and  an edgeedge with one V(2)O3F4 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 26-48°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one V(1), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one V(2) and one V(3) atom. There are eight inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one V(2) and one V(3) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(1) and one V(1) atom. In the third F site, F(3) is bonded in a single-bond geometry to one V(3) atom. In the fourth F site, F(4) is bonded in a water-like geometry to one V(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Li(1) and one V(1) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(1) and one V(2) atom. In the eighth F site, F(8) is bonded in a single-bond geometry to one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiV3(OF2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.440
_cell_length_b   5.839
_cell_length_c   6.979
_cell_angle_alpha   103.190
_cell_angle_beta   103.628
_cell_angle_gamma   92.781
_symmetry_Int_Tables_number   1
_cell_volume   208.520
_cell_formula_units_Z   1
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  0.208  0.455  0.620  1.0
  V  V1  1  0.618  0.171  0.339  1.0
  V  V2  1  0.307  0.638  0.162  1.0
  V  V3  1  0.981  0.015  0.971  1.0
  O  O4  1  0.834  0.065  0.203  1.0
  O  O5  1  0.535  0.401  0.233  1.0
  O  O6  1  0.311  0.952  0.151  1.0
  O  O7  1  0.096  0.296  0.017  1.0
  F  F8  1  0.964  0.673  0.012  1.0
  F  F9  1  0.866  0.309  0.572  1.0
  F  F10  1  0.664  0.989  0.821  1.0
  F  F11  1  0.595  0.807  0.375  1.0
  F  F12  1  0.395  0.213  0.510  1.0
  F  F13  1  0.393  0.566  0.920  1.0
  F  F14  1  0.158  0.605  0.362  1.0
  F  F15  1  0.092  0.884  0.752  1.0
[/CIF]
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