The material structure described by Li3V4(OF3)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one F(1), one F(15), one F(3), one F(6), and one F(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(6), one F(17), one F(2), and one F(4) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(14), one F(18), one F(4), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one O(5), one F(3), one F(5), and one F(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(6), one F(13), one F(2), and one F(7) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(2), one O(3), one F(12), one F(14), one F(16), and one F(8) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(6), one F(10), one F(17), one F(2), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the second V site, V(2) is bonded to one O(2), one O(5), one F(11), one F(16), one F(3), and one F(5) atom to form VO2F4 octahedra that share corners with three equivalent V(7)O2F4 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the third V site, V(3) is bonded to one O(1), one O(4), one F(1), one F(13), one F(2), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. In the fourth V site, V(4) is bonded to one O(3), one F(12), one F(14), one F(18), one F(4), and one F(8) atom to form VOF5 octahedra that share corners with three equivalent V(7)O2F4 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the fifth V site, V(5) is bonded to one O(4), one F(1), one F(13), one F(15), one F(6), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. In the sixth V site, V(6) is bonded to one O(5), one F(11), one F(15), one F(3), one F(6), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the seventh V site, V(7) is bonded to one O(2), one O(3), one F(12), one F(16), one F(5), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the eighth V site, V(8) is bonded to one O(6), one F(10), one F(14), one F(17), one F(18), and one F(4) atom to form VOF5 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one V(2), and one V(7) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one V(4), and one V(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one V(1), and one V(8) atom. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(3), and one V(5) atom. In the second F site, F(2) is bonded in a see-saw-like geometry to one Li(2), one Li(5), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(4), one V(2), and one V(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one V(4), and one V(8) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(7) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), one V(5), and one V(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(5), one V(1), and one V(3) atom. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(6), one V(4), and one V(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(8) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Li(6), one V(4), and one V(7) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(5), one V(3), and one V(5) atom. In the fourteenth F site, F(14) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(6), one V(4), and one V(8) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(6) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Li(6), one V(2), and one V(7) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(8) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(3), one V(4), and one V(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.531
_cell_length_c   17.244
_cell_angle_alpha   88.755
_cell_angle_beta   97.037
_cell_angle_gamma   117.469
_symmetry_Int_Tables_number   1
_cell_volume   436.682
_cell_formula_units_Z   2
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  0.826  0.340  0.299  1.0
  Li  Li1  1  0.706  0.419  0.958  1.0
  Li  Li2  1  0.816  0.862  0.798  1.0
  Li  Li3  1  0.658  0.912  0.454  1.0
  Li  Li4  1  0.431  0.820  0.065  1.0
  Li  Li5  1  0.056  0.449  0.673  1.0
  V  V6  1  0.005  0.014  0.003  1.0
  V  V7  1  0.002  0.506  0.499  1.0
  V  V8  1  0.762  0.375  0.128  1.0
  V  V9  1  0.507  0.245  0.748  1.0
  V  V10  1  0.510  0.716  0.249  1.0
  V  V11  1  0.244  0.084  0.379  1.0
  V  V12  1  0.745  0.913  0.623  1.0
  V  V13  1  0.242  0.643  0.881  1.0
  O  O14  1  0.802  0.199  0.033  1.0
  O  O15  1  0.790  0.200  0.560  1.0
  O  O16  1  0.702  0.059  0.720  1.0
  O  O17  1  0.694  0.527  0.216  1.0
  O  O18  1  0.240  0.805  0.438  1.0
  O  O19  1  0.158  0.778  0.966  1.0
  F  F20  1  0.755  0.062  0.197  1.0
  F  F21  1  0.720  0.668  0.055  1.0
  F  F22  1  0.696  0.317  0.401  1.0
  F  F23  1  0.793  0.416  0.848  1.0
  F  F24  1  0.783  0.709  0.531  1.0
  F  F25  1  0.796  0.889  0.350  1.0
  F  F26  1  0.321  0.126  0.094  1.0
  F  F27  1  0.772  0.592  0.694  1.0
  F  F28  1  0.232  0.410  0.309  1.0
  F  F29  1  0.693  0.860  0.901  1.0
  F  F30  1  0.189  0.285  0.462  1.0
  F  F31  1  0.192  0.133  0.660  1.0
  F  F32  1  0.203  0.598  0.148  1.0
  F  F33  1  0.326  0.496  0.781  1.0
  F  F34  1  0.333  0.956  0.283  1.0
  F  F35  1  0.299  0.673  0.599  1.0
  F  F36  1  0.277  0.333  0.936  1.0
  F  F37  1  0.224  0.935  0.811  1.0
[/CIF]
.
The material structure described by Li3V4(OF3)3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(4), one F(1), one F(15), one F(3), one F(6), and one F(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(1), one O(6), one F(17), one F(2), and one F(4) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(3), one F(10), one F(14), one F(18), one F(4), and one F(8) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(2), one O(5), one F(3), one F(5), and one F(6) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(6), one F(13), one F(2), and one F(7) atom. In the sixth Li site, Li(6) is bonded in a 6-coordinate geometry to one O(2), one O(3), one F(12), one F(14), one F(16), and one F(8) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(6), one F(10), one F(17), one F(2), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. In the second V site, V(2) is bonded to one O(2), one O(5), one F(11), one F(16), one F(3), and one F(5) atom to form VO2F4 octahedra that share corners with three equivalent V(7)O2F4 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the third V site, V(3) is bonded to one O(1), one O(4), one F(1), one F(13), one F(2), and one F(7) atom to form VO2F4 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. In the fourth V site, V(4) is bonded to one O(3), one F(12), one F(14), one F(18), one F(4), and one F(8) atom to form VOF5 octahedra that share corners with three equivalent V(7)O2F4 octahedra and corners with three equivalent V(8)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-44°. In the fifth V site, V(5) is bonded to one O(4), one F(1), one F(13), one F(15), one F(6), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(6)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-45°. In the sixth V site, V(6) is bonded to one O(5), one F(11), one F(15), one F(3), one F(6), and one F(9) atom to form VOF5 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(5)OF5 octahedra. The corner-sharing octahedral tilt angles range from 30-45°. In the seventh V site, V(7) is bonded to one O(2), one O(3), one F(12), one F(16), one F(5), and one F(8) atom to form VO2F4 octahedra that share corners with three equivalent V(2)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 25-44°. In the eighth V site, V(8) is bonded to one O(6), one F(10), one F(14), one F(17), one F(18), and one F(4) atom to form VOF5 octahedra that share corners with three equivalent V(1)O2F4 octahedra and corners with three equivalent V(4)OF5 octahedra. The corner-sharing octahedral tilt angles range from 33-46°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one V(1), and one V(3) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(4), one Li(6), one V(2), and one V(7) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Li(6), one V(4), and one V(7) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one V(3), and one V(5) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(6) atom. In the sixth O site, O(6) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(5), one V(1), and one V(8) atom. There are eighteen inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1), one V(3), and one V(5) atom. In the second F site, F(2) is bonded in a see-saw-like geometry to one Li(2), one Li(5), one V(1), and one V(3) atom. In the third F site, F(3) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(4), one V(2), and one V(6) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one V(4), and one V(8) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one V(7) atom. In the sixth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(4), one V(5), and one V(6) atom. In the seventh F site, F(7) is bonded in a T-shaped geometry to one Li(5), one V(1), and one V(3) atom. In the eighth F site, F(8) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(6), one V(4), and one V(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(6) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(3), one V(1), and one V(8) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(2) and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted T-shaped geometry to one Li(6), one V(4), and one V(7) atom. In the thirteenth F site, F(13) is bonded in a trigonal planar geometry to one Li(5), one V(3), and one V(5) atom. In the fourteenth F site, F(14) is bonded in a distorted see-saw-like geometry to one Li(3), one Li(6), one V(4), and one V(8) atom. In the fifteenth F site, F(15) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(6) atom. In the sixteenth F site, F(16) is bonded in a distorted trigonal planar geometry to one Li(6), one V(2), and one V(7) atom. In the seventeenth F site, F(17) is bonded in a trigonal planar geometry to one Li(2), one V(1), and one V(8) atom. In the eighteenth F site, F(18) is bonded in a trigonal planar geometry to one Li(3), one V(4), and one V(8) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3V4(OF3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.204
_cell_length_b   5.531
_cell_length_c   17.244
_cell_angle_alpha   88.755
_cell_angle_beta   97.037
_cell_angle_gamma   117.469
_symmetry_Int_Tables_number   1
_cell_volume   436.682
_cell_formula_units_Z   2
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  0.826  0.340  0.299  1.0
  Li  Li1  1  0.706  0.419  0.958  1.0
  Li  Li2  1  0.816  0.862  0.798  1.0
  Li  Li3  1  0.658  0.912  0.454  1.0
  Li  Li4  1  0.431  0.820  0.065  1.0
  Li  Li5  1  0.056  0.449  0.673  1.0
  V  V6  1  0.005  0.014  0.003  1.0
  V  V7  1  0.002  0.506  0.499  1.0
  V  V8  1  0.762  0.375  0.128  1.0
  V  V9  1  0.507  0.245  0.748  1.0
  V  V10  1  0.510  0.716  0.249  1.0
  V  V11  1  0.244  0.084  0.379  1.0
  V  V12  1  0.745  0.913  0.623  1.0
  V  V13  1  0.242  0.643  0.881  1.0
  O  O14  1  0.802  0.199  0.033  1.0
  O  O15  1  0.790  0.200  0.560  1.0
  O  O16  1  0.702  0.059  0.720  1.0
  O  O17  1  0.694  0.527  0.216  1.0
  O  O18  1  0.240  0.805  0.438  1.0
  O  O19  1  0.158  0.778  0.966  1.0
  F  F20  1  0.755  0.062  0.197  1.0
  F  F21  1  0.720  0.668  0.055  1.0
  F  F22  1  0.696  0.317  0.401  1.0
  F  F23  1  0.793  0.416  0.848  1.0
  F  F24  1  0.783  0.709  0.531  1.0
  F  F25  1  0.796  0.889  0.350  1.0
  F  F26  1  0.321  0.126  0.094  1.0
  F  F27  1  0.772  0.592  0.694  1.0
  F  F28  1  0.232  0.410  0.309  1.0
  F  F29  1  0.693  0.860  0.901  1.0
  F  F30  1  0.189  0.285  0.462  1.0
  F  F31  1  0.192  0.133  0.660  1.0
  F  F32  1  0.203  0.598  0.148  1.0
  F  F33  1  0.326  0.496  0.781  1.0
  F  F34  1  0.333  0.956  0.283  1.0
  F  F35  1  0.299  0.673  0.599  1.0
  F  F36  1  0.277  0.333  0.936  1.0
  F  F37  1  0.224  0.935  0.811  1.0
[/CIF]
.