The material structure described by Li4V4(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one F(1), one F(2), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one F(1), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(1), one F(4), one F(7), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one O(3), one F(1), one F(2), one F(3), and one F(7) atom. In the second V site, V(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one F(6), and one F(8) atom. In the third V site, V(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one F(1), one F(2), and one F(8) atom. In the fourth V site, V(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(3), one F(6), and one F(7) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(3) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one V(1) and one V(4) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to one Li(3) and one Li(4) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to one Li(1) and one Li(4) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one V(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), 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 distorted water-like geometry to one Li(2) and one Li(3) atom. is represented by the CIF card [CIF]
data_Li4V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.579
_cell_length_c   9.095
_cell_angle_alpha   106.383
_cell_angle_beta   90.434
_cell_angle_gamma   117.150
_symmetry_Int_Tables_number   1
_cell_volume   220.176
_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  0.322  0.771  0.147  1.0
  Li  Li1  1  0.769  0.995  0.401  1.0
  Li  Li2  1  0.298  0.202  0.632  1.0
  Li  Li3  1  0.779  0.485  0.908  1.0
  V  V4  1  0.984  0.512  0.501  1.0
  V  V5  1  0.059  0.027  0.998  1.0
  V  V6  1  0.511  0.272  0.255  1.0
  V  V7  1  0.490  0.779  0.761  1.0
  O  O8  1  0.240  0.944  0.810  1.0
  O  O9  1  0.393  0.188  0.068  1.0
  O  O10  1  0.613  0.289  0.436  1.0
  F  F11  1  0.100  0.897  0.371  1.0
  F  F12  1  0.262  0.470  0.299  1.0
  F  F13  1  0.397  0.699  0.562  1.0
  F  F14  1  0.122  0.392  0.872  1.0
  F  F15  1  0.919  0.630  0.115  1.0
  F  F16  1  0.628  0.808  0.952  1.0
  F  F17  1  0.718  0.558  0.709  1.0
  F  F18  1  0.736  0.038  0.192  1.0
  F  F19  1  0.890  0.120  0.626  1.0
[/CIF]
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The material structure described by Li4V4(OF3)3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one F(1), one F(2), one F(5), one F(6), and one F(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one F(1), one F(8), and one F(9) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(3), one F(1), one F(4), one F(7), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded in a 2-coordinate geometry to one O(3), one F(1), one F(2), one F(3), and one F(7) atom. In the second V site, V(2) is bonded in a 3-coordinate geometry to one O(1), one O(2), one F(6), and one F(8) atom. In the third V site, V(3) is bonded in a distorted rectangular see-saw-like geometry to one O(2), one O(3), one F(1), one F(2), and one F(8) atom. In the fourth V site, V(4) is bonded in a distorted rectangular see-saw-like geometry to one O(1), one F(3), one F(6), and one F(7) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(3), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(2) and one V(3) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(1), and one V(3) atom. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), and one V(3) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a water-like geometry to one V(1) and one V(4) atom. In the fourth F site, F(4) is bonded in a 1-coordinate geometry to one Li(3) and one Li(4) atom. In the fifth F site, F(5) is bonded in a distorted water-like geometry to one Li(1) and one Li(4) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one V(2), and one V(4) atom. In the seventh F site, F(7) is bonded in a distorted trigonal pyramidal geometry to one Li(3), one Li(4), 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 distorted water-like geometry to one Li(2) and one Li(3) atom. is represented by the CIF card [CIF]
data_Li4V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.149
_cell_length_b   5.579
_cell_length_c   9.095
_cell_angle_alpha   106.383
_cell_angle_beta   90.434
_cell_angle_gamma   117.150
_symmetry_Int_Tables_number   1
_cell_volume   220.176
_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  0.322  0.771  0.147  1.0
  Li  Li1  1  0.769  0.995  0.401  1.0
  Li  Li2  1  0.298  0.202  0.632  1.0
  Li  Li3  1  0.779  0.485  0.908  1.0
  V  V4  1  0.984  0.512  0.501  1.0
  V  V5  1  0.059  0.027  0.998  1.0
  V  V6  1  0.511  0.272  0.255  1.0
  V  V7  1  0.490  0.779  0.761  1.0
  O  O8  1  0.240  0.944  0.810  1.0
  O  O9  1  0.393  0.188  0.068  1.0
  O  O10  1  0.613  0.289  0.436  1.0
  F  F11  1  0.100  0.897  0.371  1.0
  F  F12  1  0.262  0.470  0.299  1.0
  F  F13  1  0.397  0.699  0.562  1.0
  F  F14  1  0.122  0.392  0.872  1.0
  F  F15  1  0.919  0.630  0.115  1.0
  F  F16  1  0.628  0.808  0.952  1.0
  F  F17  1  0.718  0.558  0.709  1.0
  F  F18  1  0.736  0.038  0.192  1.0
  F  F19  1  0.890  0.120  0.626  1.0
[/CIF]
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