The crystal structure 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 6-coordinate geometry to one O(2), one O(3), one F(1), one F(6), one F(8), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(3), one F(4), one F(5), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one F(2), one F(3), one F(5), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom to form VOF5 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(1), one F(6), one F(7), and one F(9) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like 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 T-shaped 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 see-saw-like geometry to one Li(1), one Li(2), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), 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 distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. is represented by the CIF card [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   74.815
_cell_angle_beta   89.624
_cell_angle_gamma   62.458
_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  0.086  0.869  0.348  1.0
  Li  Li1  1  0.801  0.381  0.597  1.0
  Li  Li2  1  0.587  0.847  0.858  1.0
  V  V3  1  0.993  0.027  0.007  1.0
  V  V4  1  0.266  0.520  0.747  1.0
  V  V5  1  0.500  0.971  0.498  1.0
  V  V6  1  0.745  0.505  0.246  1.0
  O  O7  1  0.458  0.738  0.692  1.0
  O  O8  1  0.507  0.734  0.379  1.0
  O  O9  1  0.953  0.258  0.128  1.0
  F  F10  1  0.053  0.228  0.445  1.0
  F  F11  1  0.060  0.265  0.802  1.0
  F  F12  1  0.992  0.765  0.872  1.0
  F  F13  1  0.522  0.229  0.634  1.0
  F  F14  1  0.560  0.220  0.930  1.0
  F  F15  1  0.568  0.245  0.327  1.0
  F  F16  1  0.430  0.773  0.050  1.0
  F  F17  1  0.957  0.728  0.553  1.0
  F  F18  1  0.952  0.743  0.194  1.0
[/CIF]
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The crystal structure 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 6-coordinate geometry to one O(2), one O(3), one F(1), one F(6), one F(8), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), one F(1), one F(2), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(1), one F(3), one F(4), one F(5), and one F(7) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one F(2), one F(3), one F(5), one F(7), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-44°. In the second V site, V(2) is bonded to one O(1), one F(2), one F(3), one F(4), one F(5), and one F(8) atom to form VOF5 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 38-44°. In the third V site, V(3) is bonded to one O(1), one O(2), one F(1), one F(4), one F(6), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)OF5 octahedra. The corner-sharing octahedral tilt angles range from 27-44°. In the fourth V site, V(4) is bonded to one O(2), one O(3), one F(1), one F(6), one F(7), and one F(9) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(1)OF5 octahedra. The corner-sharing octahedral tilt angles range from 26-43°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one V(2), and one V(3) atom. In the second O site, O(2) is bonded in a distorted see-saw-like 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 T-shaped 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 see-saw-like geometry to one Li(1), one Li(2), one V(3), and one V(4) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(2), one V(1), and one V(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(2) atom. In the fourth F site, F(4) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one V(2), and one V(3) atom. In the fifth F site, F(5) is bonded in a T-shaped geometry to one Li(3), one V(1), and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Li(1), 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 distorted trigonal planar geometry to one Li(1), one V(1), and one V(4) atom. is represented by the CIF card [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   74.815
_cell_angle_beta   89.624
_cell_angle_gamma   62.458
_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  0.086  0.869  0.348  1.0
  Li  Li1  1  0.801  0.381  0.597  1.0
  Li  Li2  1  0.587  0.847  0.858  1.0
  V  V3  1  0.993  0.027  0.007  1.0
  V  V4  1  0.266  0.520  0.747  1.0
  V  V5  1  0.500  0.971  0.498  1.0
  V  V6  1  0.745  0.505  0.246  1.0
  O  O7  1  0.458  0.738  0.692  1.0
  O  O8  1  0.507  0.734  0.379  1.0
  O  O9  1  0.953  0.258  0.128  1.0
  F  F10  1  0.053  0.228  0.445  1.0
  F  F11  1  0.060  0.265  0.802  1.0
  F  F12  1  0.992  0.765  0.872  1.0
  F  F13  1  0.522  0.229  0.634  1.0
  F  F14  1  0.560  0.220  0.930  1.0
  F  F15  1  0.568  0.245  0.327  1.0
  F  F16  1  0.430  0.773  0.050  1.0
  F  F17  1  0.957  0.728  0.553  1.0
  F  F18  1  0.952  0.743  0.194  1.0
[/CIF]
.