The compound described by LiV4O5F7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(6), one O(7), one O(8), one F(4), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(9), one F(10), one F(14), and one F(9) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(6), one O(8), one F(1), one F(2), and one F(6) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(8)O2F4 octahedra and corners with three equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-39°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(9), one F(14), one F(3), and one F(9) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. In the third V site, V(3) is bonded to one O(3), one O(5), one F(12), one F(3), one F(7), and one F(9) atom to form VO2F4 octahedra that share corners with three equivalent V(8)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one F(10), one F(11), one F(13), 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)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the fifth V site, V(5) is bonded to one O(6), one O(7), one O(8), one F(4), one F(6), and one F(8) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(7)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. In the sixth V site, V(6) is bonded to one O(1), one O(2), one O(9), one F(10), one F(13), and one F(14) atom to form VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. In the seventh V site, V(7) is bonded to one O(4), one O(7), one F(11), one F(4), one F(5), and one F(8) atom to form distorted VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the eighth V site, V(8) is bonded to one O(10), one O(5), one F(1), one F(12), 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(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(2), and one V(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(4) and one V(7) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(5) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(8) atom. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(8) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(8) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one V(5), and one V(7) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one V(4), and one V(7) atom. In the sixth F site, F(6) is bonded in a linear geometry to one V(1) and one V(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(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(4), and one V(6) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(4) and one V(7) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(6) atom. is represented by the CIF card [CIF]
data_LiV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.391
_cell_length_c   17.243
_cell_angle_alpha   95.587
_cell_angle_beta   81.281
_cell_angle_gamma   119.317
_symmetry_Int_Tables_number   1
_cell_volume   419.519
_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  0.630  0.214  0.926  1.0
  Li  Li1  1  0.627  0.541  0.322  1.0
  V  V2  1  0.780  0.290  0.746  1.0
  V  V3  1  0.845  0.130  0.370  1.0
  V  V4  1  0.522  0.529  0.497  1.0
  V  V5  1  0.625  0.344  0.128  1.0
  V  V6  1  0.328  0.640  0.872  1.0
  V  V7  1  0.257  0.745  0.252  1.0
  V  V8  1  0.978  0.955  0.004  1.0
  V  V9  1  0.136  0.911  0.620  1.0
  O  O10  1  0.964  0.456  0.315  1.0
  O  O11  1  0.515  0.050  0.183  1.0
  O  O12  1  0.764  0.808  0.439  1.0
  O  O13  1  0.735  0.684  0.064  1.0
  O  O14  1  0.234  0.186  0.562  1.0
  O  O15  1  0.480  0.925  0.813  1.0
  O  O16  1  0.223  0.793  0.957  1.0
  O  O17  1  0.983  0.411  0.841  1.0
  O  O18  1  0.509  0.918  0.337  1.0
  O  O19  1  0.012  0.568  0.689  1.0
  F  F20  1  0.974  0.053  0.712  1.0
  F  F21  1  0.510  0.076  0.664  1.0
  F  F22  1  0.724  0.301  0.465  1.0
  F  F23  1  0.761  0.844  0.914  1.0
  F  F24  1  0.781  0.205  0.029  1.0
  F  F25  1  0.525  0.446  0.794  1.0
  F  F26  1  0.733  0.675  0.590  1.0
  F  F27  1  0.303  0.312  0.939  1.0
  F  F28  1  0.280  0.336  0.406  1.0
  F  F29  1  0.488  0.528  0.221  1.0
  F  F30  1  0.240  0.172  0.085  1.0
  F  F31  1  0.267  0.697  0.539  1.0
  F  F32  1  0.019  0.565  0.161  1.0
  F  F33  1  0.024  0.959  0.287  1.0
[/CIF]
.
The compound described by LiV4O5F7 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(6), one O(7), one O(8), one F(4), one F(5), and one F(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(9), one F(10), one F(14), and one F(9) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(10), one O(6), one O(8), one F(1), one F(2), and one F(6) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(8)O2F4 octahedra and corners with three equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-39°. In the second V site, V(2) is bonded to one O(1), one O(3), one O(9), one F(14), one F(3), and one F(9) atom to form VO3F3 octahedra that share corners with three equivalent V(3)O2F4 octahedra and corners with three equivalent V(6)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-39°. In the third V site, V(3) is bonded to one O(3), one O(5), one F(12), one F(3), one F(7), and one F(9) atom to form VO2F4 octahedra that share corners with three equivalent V(8)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 25-39°. In the fourth V site, V(4) is bonded to one O(2), one O(4), one F(10), one F(11), one F(13), 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)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-45°. In the fifth V site, V(5) is bonded to one O(6), one O(7), one O(8), one F(4), one F(6), and one F(8) atom to form distorted VO3F3 octahedra that share corners with three equivalent V(7)O2F4 octahedra and corners with three equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 16-41°. In the sixth V site, V(6) is bonded to one O(1), one O(2), one O(9), one F(10), one F(13), and one F(14) atom to form VO3F3 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 23-37°. In the seventh V site, V(7) is bonded to one O(4), one O(7), one F(11), one F(4), one F(5), and one F(8) atom to form distorted VO2F4 octahedra that share corners with three equivalent V(4)O2F4 octahedra and corners with three equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 28-45°. In the eighth V site, V(8) is bonded to one O(10), one O(5), one F(1), one F(12), 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(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 24-39°. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(2), and one V(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(4) and one V(7) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one V(1), and one V(5) atom. In the seventh O site, O(7) is bonded in a distorted T-shaped geometry to one Li(1), one V(5), and one V(7) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(1), and one V(5) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Li(2), one V(2), and one V(6) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one V(1) and one V(8) atom. There are fourteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one V(1) and one V(8) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(1) and one V(8) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fourth F site, F(4) is bonded in a 3-coordinate geometry to one Li(1), one V(5), and one V(7) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one V(4), and one V(7) atom. In the sixth F site, F(6) is bonded in a linear geometry to one V(1) and one V(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Li(1), one V(5), and one V(7) atom. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(2), one V(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(4), and one V(6) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(4) and one V(7) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(4) and one V(6) atom. In the fourteenth F site, F(14) is bonded in a T-shaped geometry to one Li(2), one V(2), and one V(6) atom. is represented by the CIF card [CIF]
data_LiV4O5F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.391
_cell_length_c   17.243
_cell_angle_alpha   95.587
_cell_angle_beta   81.281
_cell_angle_gamma   119.317
_symmetry_Int_Tables_number   1
_cell_volume   419.519
_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  0.630  0.214  0.926  1.0
  Li  Li1  1  0.627  0.541  0.322  1.0
  V  V2  1  0.780  0.290  0.746  1.0
  V  V3  1  0.845  0.130  0.370  1.0
  V  V4  1  0.522  0.529  0.497  1.0
  V  V5  1  0.625  0.344  0.128  1.0
  V  V6  1  0.328  0.640  0.872  1.0
  V  V7  1  0.257  0.745  0.252  1.0
  V  V8  1  0.978  0.955  0.004  1.0
  V  V9  1  0.136  0.911  0.620  1.0
  O  O10  1  0.964  0.456  0.315  1.0
  O  O11  1  0.515  0.050  0.183  1.0
  O  O12  1  0.764  0.808  0.439  1.0
  O  O13  1  0.735  0.684  0.064  1.0
  O  O14  1  0.234  0.186  0.562  1.0
  O  O15  1  0.480  0.925  0.813  1.0
  O  O16  1  0.223  0.793  0.957  1.0
  O  O17  1  0.983  0.411  0.841  1.0
  O  O18  1  0.509  0.918  0.337  1.0
  O  O19  1  0.012  0.568  0.689  1.0
  F  F20  1  0.974  0.053  0.712  1.0
  F  F21  1  0.510  0.076  0.664  1.0
  F  F22  1  0.724  0.301  0.465  1.0
  F  F23  1  0.761  0.844  0.914  1.0
  F  F24  1  0.781  0.205  0.029  1.0
  F  F25  1  0.525  0.446  0.794  1.0
  F  F26  1  0.733  0.675  0.590  1.0
  F  F27  1  0.303  0.312  0.939  1.0
  F  F28  1  0.280  0.336  0.406  1.0
  F  F29  1  0.488  0.528  0.221  1.0
  F  F30  1  0.240  0.172  0.085  1.0
  F  F31  1  0.267  0.697  0.539  1.0
  F  F32  1  0.019  0.565  0.161  1.0
  F  F33  1  0.024  0.959  0.287  1.0
[/CIF]
.