The crystal structure 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 distorted trigonal planar geometry to one O(1), one O(6), one O(8), and one F(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(10), one O(4), one O(7), and one F(9) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one O(6), one F(11), one F(5), and one F(8) atom to form VO3F3 octahedra that share  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(2)O3F3 octahedra, corners with two equivalent V(3)O2F4 octahedra, and corners with two equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(6) atom to form VO3F3 octahedra that share  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent V(7)O2F4 octahedra, and corners with two equivalent V(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. In the third V site, V(3) is bonded to one O(4), one O(6), one F(2), one F(3), one F(5), and one F(7) atom to form VO2F4 octahedra that share  a cornercorner with one V(7)O2F4 octahedra,  a cornercorner with one V(8)O3F3 octahedra, corners with two equivalent V(4)O2F4 octahedra, and corners with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(12), one F(14), one F(2), and one F(9) atom to form VO2F4 octahedra that share  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(2)O3F3 octahedra, corners with two equivalent V(3)O2F4 octahedra, and corners with two equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the fifth V site, V(5) is bonded to one O(5), one O(7), one O(9), one F(12), one F(8), and one F(9) atom to form VO3F3 octahedra that share  a cornercorner with one V(7)O2F4 octahedra,  a cornercorner with one V(8)O3F3 octahedra, corners with two equivalent V(4)O2F4 octahedra, and corners with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. In the sixth V site, V(6) is bonded to one O(10), one O(8), one F(10), one F(11), one F(13), and one F(14) atom to form VO2F4 octahedra that share  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent V(7)O2F4 octahedra, and corners with two equivalent V(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the seventh V site, V(7) is bonded to one O(7), one O(8), one F(10), one F(4), one F(6), and one F(7) atom to form VO2F4 octahedra that share  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(5)O3F3 octahedra, corners with two equivalent V(6)O2F4 octahedra, and corners with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the eighth V site, V(8) is bonded to one O(10), one O(2), one O(9), one F(1), one F(13), and one F(3) atom to form VO3F3 octahedra that share  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(5)O3F3 octahedra, corners with two equivalent V(6)O2F4 octahedra, and corners with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. 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(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(5), and one V(7) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(6), and one V(7) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(5) and one V(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(6), 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(2) and one V(8) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(7) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(1), and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(7) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(7) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(4), and one V(5) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(6) and one V(7) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(6) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(6) and one V(8) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(4) 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   5.379
_cell_length_b   9.098
_cell_length_c   9.129
_cell_angle_alpha   69.835
_cell_angle_beta   88.006
_cell_angle_gamma   87.646
_symmetry_Int_Tables_number   1
_cell_volume   418.892
_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  0.974  0.378  0.870  1.0
  Li  Li1  1  0.512  0.886  0.880  1.0
  V  V2  1  0.998  0.483  0.494  1.0
  V  V3  1  0.029  0.240  0.255  1.0
  V  V4  1  0.458  0.250  0.749  1.0
  V  V5  1  0.023  0.019  0.001  1.0
  V  V6  1  0.529  0.740  0.256  1.0
  V  V7  1  0.960  0.749  0.749  1.0
  V  V8  1  0.520  0.520  0.001  1.0
  V  V9  1  0.498  0.983  0.495  1.0
  O  O10  1  0.000  0.176  0.069  1.0
  O  O11  1  0.281  0.129  0.335  1.0
  O  O12  1  0.999  0.341  0.415  1.0
  O  O13  1  0.308  0.068  0.875  1.0
  O  O14  1  0.781  0.629  0.335  1.0
  O  O15  1  0.201  0.372  0.681  1.0
  O  O16  1  0.500  0.676  0.070  1.0
  O  O17  1  0.806  0.568  0.875  1.0
  O  O18  1  0.499  0.841  0.415  1.0
  O  O19  1  0.703  0.873  0.680  1.0
  F  F20  1  0.793  0.082  0.375  1.0
  F  F21  1  0.797  0.128  0.825  1.0
  F  F22  1  0.501  0.167  0.579  1.0
  F  F23  1  0.710  0.373  0.171  1.0
  F  F24  1  0.710  0.417  0.638  1.0
  F  F25  1  0.202  0.423  0.114  1.0
  F  F26  1  0.502  0.327  0.924  1.0
  F  F27  1  0.294  0.581  0.375  1.0
  F  F28  1  0.699  0.923  0.112  1.0
  F  F29  1  0.297  0.628  0.825  1.0
  F  F30  1  0.001  0.666  0.578  1.0
  F  F31  1  0.210  0.872  0.172  1.0
  F  F32  1  0.208  0.918  0.636  1.0
  F  F33  1  0.993  0.828  0.925  1.0
[/CIF]
.
The crystal structure 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 distorted trigonal planar geometry to one O(1), one O(6), one O(8), and one F(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(10), one O(4), one O(7), and one F(9) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(3), one O(5), one O(6), one F(11), one F(5), and one F(8) atom to form VO3F3 octahedra that share  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(2)O3F3 octahedra, corners with two equivalent V(3)O2F4 octahedra, and corners with two equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. In the second V site, V(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(4), and one F(6) atom to form VO3F3 octahedra that share  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent V(7)O2F4 octahedra, and corners with two equivalent V(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. In the third V site, V(3) is bonded to one O(4), one O(6), one F(2), one F(3), one F(5), and one F(7) atom to form VO2F4 octahedra that share  a cornercorner with one V(7)O2F4 octahedra,  a cornercorner with one V(8)O3F3 octahedra, corners with two equivalent V(4)O2F4 octahedra, and corners with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the fourth V site, V(4) is bonded to one O(1), one O(4), one F(12), one F(14), one F(2), and one F(9) atom to form VO2F4 octahedra that share  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(2)O3F3 octahedra, corners with two equivalent V(3)O2F4 octahedra, and corners with two equivalent V(5)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the fifth V site, V(5) is bonded to one O(5), one O(7), one O(9), one F(12), one F(8), and one F(9) atom to form VO3F3 octahedra that share  a cornercorner with one V(7)O2F4 octahedra,  a cornercorner with one V(8)O3F3 octahedra, corners with two equivalent V(4)O2F4 octahedra, and corners with two equivalent V(1)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. In the sixth V site, V(6) is bonded to one O(10), one O(8), one F(10), one F(11), one F(13), and one F(14) atom to form VO2F4 octahedra that share  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(1)O3F3 octahedra, corners with two equivalent V(7)O2F4 octahedra, and corners with two equivalent V(8)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the seventh V site, V(7) is bonded to one O(7), one O(8), one F(10), one F(4), one F(6), and one F(7) atom to form VO2F4 octahedra that share  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(5)O3F3 octahedra, corners with two equivalent V(6)O2F4 octahedra, and corners with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 29-44°. In the eighth V site, V(8) is bonded to one O(10), one O(2), one O(9), one F(1), one F(13), and one F(3) atom to form VO3F3 octahedra that share  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(5)O3F3 octahedra, corners with two equivalent V(6)O2F4 octahedra, and corners with two equivalent V(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 18-35°. 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(1), one V(2), and one V(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one V(8) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one V(1) and one V(2) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one V(3), and one V(4) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one V(3) atom. In the seventh O site, O(7) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(5), and one V(7) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(1), one V(6), and one V(7) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one V(5) and one V(8) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(6), 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(2) and one V(8) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one V(3) and one V(4) atom. In the third F site, F(3) is bonded in a bent 150 degrees geometry to one V(3) and one V(8) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(7) atom. In the fifth F site, F(5) is bonded in a distorted bent 150 degrees geometry to one Li(1), one V(1), and one V(3) atom. In the sixth F site, F(6) is bonded in a bent 150 degrees geometry to one V(2) and one V(7) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one V(3) and one V(7) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one V(1) and one V(5) atom. In the ninth F site, F(9) is bonded in a distorted bent 150 degrees geometry to one Li(2), one V(4), and one V(5) atom. In the tenth F site, F(10) is bonded in a bent 150 degrees geometry to one V(6) and one V(7) atom. In the eleventh F site, F(11) is bonded in a bent 150 degrees geometry to one V(1) and one V(6) atom. In the twelfth F site, F(12) is bonded in a bent 150 degrees geometry to one V(4) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a bent 150 degrees geometry to one V(6) and one V(8) atom. In the fourteenth F site, F(14) is bonded in a bent 150 degrees geometry to one V(4) 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   5.379
_cell_length_b   9.098
_cell_length_c   9.129
_cell_angle_alpha   69.835
_cell_angle_beta   88.006
_cell_angle_gamma   87.646
_symmetry_Int_Tables_number   1
_cell_volume   418.892
_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  0.974  0.378  0.870  1.0
  Li  Li1  1  0.512  0.886  0.880  1.0
  V  V2  1  0.998  0.483  0.494  1.0
  V  V3  1  0.029  0.240  0.255  1.0
  V  V4  1  0.458  0.250  0.749  1.0
  V  V5  1  0.023  0.019  0.001  1.0
  V  V6  1  0.529  0.740  0.256  1.0
  V  V7  1  0.960  0.749  0.749  1.0
  V  V8  1  0.520  0.520  0.001  1.0
  V  V9  1  0.498  0.983  0.495  1.0
  O  O10  1  0.000  0.176  0.069  1.0
  O  O11  1  0.281  0.129  0.335  1.0
  O  O12  1  0.999  0.341  0.415  1.0
  O  O13  1  0.308  0.068  0.875  1.0
  O  O14  1  0.781  0.629  0.335  1.0
  O  O15  1  0.201  0.372  0.681  1.0
  O  O16  1  0.500  0.676  0.070  1.0
  O  O17  1  0.806  0.568  0.875  1.0
  O  O18  1  0.499  0.841  0.415  1.0
  O  O19  1  0.703  0.873  0.680  1.0
  F  F20  1  0.793  0.082  0.375  1.0
  F  F21  1  0.797  0.128  0.825  1.0
  F  F22  1  0.501  0.167  0.579  1.0
  F  F23  1  0.710  0.373  0.171  1.0
  F  F24  1  0.710  0.417  0.638  1.0
  F  F25  1  0.202  0.423  0.114  1.0
  F  F26  1  0.502  0.327  0.924  1.0
  F  F27  1  0.294  0.581  0.375  1.0
  F  F28  1  0.699  0.923  0.112  1.0
  F  F29  1  0.297  0.628  0.825  1.0
  F  F30  1  0.001  0.666  0.578  1.0
  F  F31  1  0.210  0.872  0.172  1.0
  F  F32  1  0.208  0.918  0.636  1.0
  F  F33  1  0.993  0.828  0.925  1.0
[/CIF]
.