The material described by Li3V4(OF3)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one F(1), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one F(3), one F(4), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one O(3), one F(2), one F(5), one F(7), and one F(9) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom. In the third V site, V(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one F(1), one F(6), and one F(8) atom. In the fourth V site, V(4) is bonded in a 2-coordinate geometry to one O(2), one O(3), one F(1), one F(6), one F(7), and one F(9) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(4) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a distorted water-like geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a 1-coordinate geometry to one Li(3) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Li(2), one Li(3), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one V(3) and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. is represented by the CIF file [CIF]
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.235
_cell_length_b   5.515
_cell_length_c   8.936
_cell_angle_alpha   105.185
_cell_angle_beta   89.624
_cell_angle_gamma   117.542
_symmetry_Int_Tables_number   1
_cell_volume   218.772
_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  0.914  0.217  0.652  1.0
  Li  Li1  1  0.199  0.977  0.403  1.0
  Li  Li2  1  0.413  0.705  0.142  1.0
  V  V3  1  0.007  0.034  0.993  1.0
  V  V4  1  0.734  0.267  0.253  1.0
  V  V5  1  0.500  0.468  0.502  1.0
  V  V6  1  0.255  0.751  0.754  1.0
  O  O7  1  0.542  0.430  0.308  1.0
  O  O8  1  0.493  0.114  0.621  1.0
  O  O9  1  0.047  0.386  0.872  1.0
  F  F10  1  0.947  0.673  0.555  1.0
  F  F11  1  0.940  0.067  0.198  1.0
  F  F12  1  0.008  0.636  0.128  1.0
  F  F13  1  0.478  0.863  0.366  1.0
  F  F14  1  0.440  0.150  0.070  1.0
  F  F15  1  0.432  0.572  0.673  1.0
  F  F16  1  0.570  0.822  0.950  1.0
  F  F17  1  0.043  0.281  0.447  1.0
  F  F18  1  0.048  0.937  0.806  1.0
[/CIF]
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The material described by Li3V4(OF3)3 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(2), one O(3), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one F(1), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one F(3), one F(4), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 4-coordinate geometry to one O(3), one F(2), one F(5), one F(7), and one F(9) atom. In the second V site, V(2) is bonded in a 6-coordinate geometry to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom. In the third V site, V(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one F(1), one F(6), and one F(8) atom. In the fourth V site, V(4) is bonded in a 2-coordinate geometry to one O(2), one O(3), one F(1), one F(6), one F(7), and one F(9) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one V(2) and one V(3) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(3), and one V(4) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one V(1), and one V(4) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a distorted water-like geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a 1-coordinate geometry to one Li(3) and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted water-like geometry to one Li(2), one Li(3), and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a 2-coordinate geometry to one V(3) and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(4) atom. In the eighth F site, F(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one V(2), and one V(3) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one V(1) and one V(4) atom. is represented by the CIF file [CIF]
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.235
_cell_length_b   5.515
_cell_length_c   8.936
_cell_angle_alpha   105.185
_cell_angle_beta   89.624
_cell_angle_gamma   117.542
_symmetry_Int_Tables_number   1
_cell_volume   218.772
_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  0.914  0.217  0.652  1.0
  Li  Li1  1  0.199  0.977  0.403  1.0
  Li  Li2  1  0.413  0.705  0.142  1.0
  V  V3  1  0.007  0.034  0.993  1.0
  V  V4  1  0.734  0.267  0.253  1.0
  V  V5  1  0.500  0.468  0.502  1.0
  V  V6  1  0.255  0.751  0.754  1.0
  O  O7  1  0.542  0.430  0.308  1.0
  O  O8  1  0.493  0.114  0.621  1.0
  O  O9  1  0.047  0.386  0.872  1.0
  F  F10  1  0.947  0.673  0.555  1.0
  F  F11  1  0.940  0.067  0.198  1.0
  F  F12  1  0.008  0.636  0.128  1.0
  F  F13  1  0.478  0.863  0.366  1.0
  F  F14  1  0.440  0.150  0.070  1.0
  F  F15  1  0.432  0.572  0.673  1.0
  F  F16  1  0.570  0.822  0.950  1.0
  F  F17  1  0.043  0.281  0.447  1.0
  F  F18  1  0.048  0.937  0.806  1.0
[/CIF]
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