The compound described by Li2V4OF12 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one F(3), one F(4), and one F(7) atom. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(10), one F(6), and one F(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(3), one F(6), and two equivalent F(2) atoms to form VOF5 octahedra that share  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent V(1)OF5 octahedra, and  an edgeedge with one V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 1-30°. In the second V site, V(2) is bonded to one O(1), one F(10), one F(12), one F(4), and two equivalent F(5) atoms to form VOF5 octahedra that share  a cornercorner with one V(1)OF5 octahedra, corners with two equivalent V(2)OF5 octahedra,  an edgeedge with one V(4)F6 octahedra, and  an edgeedge with one V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 9-30°. In the third V site, V(3) is bonded to one O(1), one F(12), one F(3), one F(9), and two equivalent F(8) atoms to form VOF5 octahedra that share  a cornercorner with one V(4)F6 octahedra, corners with two equivalent V(3)OF5 octahedra,  an edgeedge with one V(1)OF5 octahedra, and  an edgeedge with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the fourth V site, V(4) is bonded to one F(1), one F(10), one F(12), one F(7), and two equivalent F(11) atoms to form VF6 octahedra that share  a cornercorner with one V(1)OF5 octahedra,  a cornercorner with one V(3)OF5 octahedra, corners with two equivalent V(4)F6 octahedra, and  an edgeedge with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(2), and one V(3) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one V(1) and one V(4) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent V(1) atoms. 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(3) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent V(2) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(1) and one V(4) atom. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent V(3) atoms. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one V(3) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent V(4) atoms. In the twelfth F site, F(12) is bonded in a T-shaped geometry to one V(2), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V4OF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.954
_cell_length_b   8.296
_cell_length_c   8.575
_cell_angle_alpha   80.904
_cell_angle_beta   87.497
_cell_angle_gamma   77.330
_symmetry_Int_Tables_number   1
_cell_volume   270.919
_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  0.114  0.418  0.272  1.0
  Li  Li1  1  0.928  0.565  0.721  1.0
  V  V2  1  0.073  0.830  0.356  1.0
  V  V3  1  0.884  0.185  0.014  1.0
  V  V4  1  0.099  0.800  0.004  1.0
  V  V5  1  0.928  0.186  0.627  1.0
  O  O6  1  0.006  0.969  0.145  1.0
  F  F7  1  0.993  0.023  0.482  1.0
  F  F8  1  0.571  0.828  0.358  1.0
  F  F9  1  0.163  0.642  0.214  1.0
  F  F10  1  0.793  0.339  0.162  1.0
  F  F11  1  0.382  0.203  0.005  1.0
  F  F12  1  0.120  0.668  0.544  1.0
  F  F13  1  0.890  0.376  0.470  1.0
  F  F14  1  0.598  0.800  0.989  1.0
  F  F15  1  0.180  0.627  0.873  1.0
  F  F16  1  0.853  0.340  0.797  1.0
  F  F17  1  0.432  0.181  0.633  1.0
  F  F18  1  0.991  0.020  0.833  1.0
[/CIF]
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The compound described by Li2V4OF12 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to one F(3), one F(4), and one F(7) atom. In the second Li site, Li(2) is bonded in a trigonal non-coplanar geometry to one F(10), one F(6), and one F(9) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one F(1), one F(3), one F(6), and two equivalent F(2) atoms to form VOF5 octahedra that share  a cornercorner with one V(4)F6 octahedra,  a cornercorner with one V(2)OF5 octahedra, corners with two equivalent V(1)OF5 octahedra, and  an edgeedge with one V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 1-30°. In the second V site, V(2) is bonded to one O(1), one F(10), one F(12), one F(4), and two equivalent F(5) atoms to form VOF5 octahedra that share  a cornercorner with one V(1)OF5 octahedra, corners with two equivalent V(2)OF5 octahedra,  an edgeedge with one V(4)F6 octahedra, and  an edgeedge with one V(3)OF5 octahedra. The corner-sharing octahedral tilt angles range from 9-30°. In the third V site, V(3) is bonded to one O(1), one F(12), one F(3), one F(9), and two equivalent F(8) atoms to form VOF5 octahedra that share  a cornercorner with one V(4)F6 octahedra, corners with two equivalent V(3)OF5 octahedra,  an edgeedge with one V(1)OF5 octahedra, and  an edgeedge with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 7-15°. In the fourth V site, V(4) is bonded to one F(1), one F(10), one F(12), one F(7), and two equivalent F(11) atoms to form VF6 octahedra that share  a cornercorner with one V(1)OF5 octahedra,  a cornercorner with one V(3)OF5 octahedra, corners with two equivalent V(4)F6 octahedra, and  an edgeedge with one V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 4-15°. O(1) is bonded in a distorted trigonal non-coplanar geometry to one V(1), one V(2), and one V(3) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one V(1) and one V(4) atom. In the second F site, F(2) is bonded in a linear geometry to two equivalent V(1) atoms. 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(3) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) atom. In the fifth F site, F(5) is bonded in a linear geometry to two equivalent V(2) atoms. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one Li(2) and one V(1) atom. In the seventh F site, F(7) is bonded in a bent 120 degrees geometry to one Li(1) and one V(4) atom. In the eighth F site, F(8) is bonded in a linear geometry to two equivalent V(3) atoms. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(2) and one V(3) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(2), one V(2), and one V(4) atom. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent V(4) atoms. In the twelfth F site, F(12) is bonded in a T-shaped geometry to one V(2), one V(3), and one V(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2V4OF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.954
_cell_length_b   8.296
_cell_length_c   8.575
_cell_angle_alpha   80.904
_cell_angle_beta   87.497
_cell_angle_gamma   77.330
_symmetry_Int_Tables_number   1
_cell_volume   270.919
_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  0.114  0.418  0.272  1.0
  Li  Li1  1  0.928  0.565  0.721  1.0
  V  V2  1  0.073  0.830  0.356  1.0
  V  V3  1  0.884  0.185  0.014  1.0
  V  V4  1  0.099  0.800  0.004  1.0
  V  V5  1  0.928  0.186  0.627  1.0
  O  O6  1  0.006  0.969  0.145  1.0
  F  F7  1  0.993  0.023  0.482  1.0
  F  F8  1  0.571  0.828  0.358  1.0
  F  F9  1  0.163  0.642  0.214  1.0
  F  F10  1  0.793  0.339  0.162  1.0
  F  F11  1  0.382  0.203  0.005  1.0
  F  F12  1  0.120  0.668  0.544  1.0
  F  F13  1  0.890  0.376  0.470  1.0
  F  F14  1  0.598  0.800  0.989  1.0
  F  F15  1  0.180  0.627  0.873  1.0
  F  F16  1  0.853  0.340  0.797  1.0
  F  F17  1  0.432  0.181  0.633  1.0
  F  F18  1  0.991  0.020  0.833  1.0
[/CIF]
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