The material described by LiVOF3 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one F(17), one F(2), and one F(8) atom. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one F(15), one F(18), and one F(9) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one F(10), one F(11), and one F(6) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one F(2), one F(7), and one F(9) atom. In the fifth Li site, Li(5) is bonded in a trigonal non-coplanar geometry to one F(14), one F(17), and one F(18) atom. In the sixth Li site, Li(6) is bonded in a distorted trigonal non-coplanar geometry to one F(10), one F(16), and one F(19) atom. In the seventh Li site, Li(7) is bonded to one O(7), one F(1), one F(14), and one F(24) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one V(2)O2F4 octahedra,  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(7)O2F4 octahedra, and  an edgeedge with one V(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the eighth Li site, Li(8) is bonded in a distorted trigonal non-coplanar geometry to one F(19), one F(23), and one F(24) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one F(13), one F(19), one F(22), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-36°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(9) atom to form VO2F4 octahedra that share  a cornercorner with one V(1)O2F4 octahedra,  a cornercorner with one V(5)O2F4 octahedra,  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(7)O2F4 octahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 30-36°. In the third V site, V(3) is bonded to one O(3), one O(5), one F(10), one F(13), one F(5), and one F(8) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. In the fourth V site, V(4) is bonded to one O(4), one O(6), one F(12), one F(16), one F(17), and one F(20) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 27-36°. In the fifth V site, V(5) is bonded to one O(5), one O(8), one F(12), one F(18), one F(3), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 30-36°. In the sixth V site, V(6) is bonded to one O(2), one O(6), one F(11), one F(14), one F(21), and one F(5) atom to form VO2F4 octahedra that share  a cornercorner with one V(2)O2F4 octahedra,  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(8)O2F4 octahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 27-37°. In the seventh V site, V(7) is bonded to one O(3), one O(7), one F(2), one F(20), one F(23), and one F(4) atom to form distorted VO2F4 octahedra that share  a cornercorner with one V(2)O2F4 octahedra,  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(8)O2F4 octahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 28-37°. In the eighth V site, V(8) is bonded to one O(7), one O(8), one F(15), one F(21), one F(22), and one F(24) atom to form VO2F4 octahedra that share  a cornercorner with one V(1)O2F4 octahedra,  a cornercorner with one V(5)O2F4 octahedra,  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(7)O2F4 octahedra, and  an edgeedge with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(2) and one V(6) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(7), one V(7), and one V(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(5) and one V(8) atom. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(7) and one V(2) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(4), and one V(7) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(5) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(7) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(4) and one V(1) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(4), and one V(2) atom. In the tenth F site, F(10) is bonded in a trigonal non-coplanar geometry to one Li(3), one Li(6), and one V(3) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Li(3) and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(7), and one V(6) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one Li(2) and one V(8) atom. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to one Li(6) and one V(4) atom. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(5), and one V(4) atom. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(5), and one V(5) atom. In the nineteenth F site, F(19) is bonded in a trigonal non-coplanar geometry to one Li(6), one Li(8), and one V(1) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(7) atom. In the twenty-first F site, F(21) is bonded in a bent 150 degrees geometry to one V(6) and one V(8) atom. In the twenty-second F site, F(22) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(8) atom. In the twenty-third F site, F(23) is bonded in a bent 150 degrees geometry to one Li(8) and one V(7) atom. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal planar geometry to one Li(7), one Li(8), and one V(8) atom. is represented by the CIF card [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.861
_cell_length_b   7.940
_cell_length_c   10.701
_cell_angle_alpha   71.615
_cell_angle_beta   71.445
_cell_angle_gamma   81.737
_symmetry_Int_Tables_number   1
_cell_volume   600.229
_cell_formula_units_Z   8
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  0.097  0.553  0.036  1.0
  Li  Li1  1  0.093  0.551  0.535  1.0
  Li  Li2  1  0.785  0.847  0.284  1.0
  Li  Li3  1  0.300  0.344  0.285  1.0
  Li  Li4  1  0.278  0.352  0.782  1.0
  Li  Li5  1  0.598  0.052  0.534  1.0
  Li  Li6  1  0.439  0.091  0.979  1.0
  Li  Li7  1  0.794  0.848  0.787  1.0
  V  V8  1  0.020  0.995  0.483  1.0
  V  V9  1  0.245  0.764  0.236  1.0
  V  V10  1  0.748  0.269  0.232  1.0
  V  V11  1  0.248  0.771  0.732  1.0
  V  V12  1  0.521  0.496  0.483  1.0
  V  V13  1  0.011  0.995  0.986  1.0
  V  V14  1  0.520  0.495  0.983  1.0
  V  V15  1  0.748  0.268  0.734  1.0
  O  O16  1  0.064  0.863  0.376  1.0
  O  O17  1  0.116  0.814  0.124  1.0
  O  O18  1  0.618  0.324  0.123  1.0
  O  O19  1  0.119  0.816  0.623  1.0
  O  O20  1  0.566  0.366  0.374  1.0
  O  O21  1  0.070  0.872  0.872  1.0
  O  O22  1  0.557  0.360  0.877  1.0
  O  O23  1  0.622  0.319  0.622  1.0
  F  F24  1  0.378  0.969  0.162  1.0
  F  F25  1  0.285  0.400  0.098  1.0
  F  F26  1  0.388  0.693  0.382  1.0
  F  F27  1  0.442  0.635  0.132  1.0
  F  F28  1  0.946  0.138  0.129  1.0
  F  F29  1  0.725  0.630  0.412  1.0
  F  F30  1  0.225  0.128  0.410  1.0
  F  F31  1  0.885  0.471  0.163  1.0
  F  F32  1  0.153  0.532  0.350  1.0
  F  F33  1  0.654  0.038  0.348  1.0
  F  F34  1  0.790  0.898  0.097  1.0
  F  F35  1  0.445  0.638  0.632  1.0
  F  F36  1  0.890  0.193  0.382  1.0
  F  F37  1  0.230  0.132  0.915  1.0
  F  F38  1  0.880  0.474  0.665  1.0
  F  F39  1  0.384  0.974  0.661  1.0
  F  F40  1  0.151  0.541  0.849  1.0
  F  F41  1  0.284  0.405  0.597  1.0
  F  F42  1  0.785  0.905  0.599  1.0
  F  F43  1  0.390  0.695  0.882  1.0
  F  F44  1  0.893  0.194  0.877  1.0
  F  F45  1  0.946  0.138  0.632  1.0
  F  F46  1  0.724  0.628  0.909  1.0
  F  F47  1  0.644  0.038  0.842  1.0
[/CIF]
.
The material described by LiVOF3 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one F(17), one F(2), and one F(8) atom. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one F(15), one F(18), and one F(9) atom. In the third Li site, Li(3) is bonded in a trigonal non-coplanar geometry to one F(10), one F(11), and one F(6) atom. In the fourth Li site, Li(4) is bonded in a distorted trigonal non-coplanar geometry to one F(2), one F(7), and one F(9) atom. In the fifth Li site, Li(5) is bonded in a trigonal non-coplanar geometry to one F(14), one F(17), and one F(18) atom. In the sixth Li site, Li(6) is bonded in a distorted trigonal non-coplanar geometry to one F(10), one F(16), and one F(19) atom. In the seventh Li site, Li(7) is bonded to one O(7), one F(1), one F(14), and one F(24) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one V(2)O2F4 octahedra,  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(7)O2F4 octahedra, and  an edgeedge with one V(8)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-65°. In the eighth Li site, Li(8) is bonded in a distorted trigonal non-coplanar geometry to one F(19), one F(23), and one F(24) atom. There are eight inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(4), one F(13), one F(19), one F(22), and one F(7) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 32-36°. In the second V site, V(2) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(9) atom to form VO2F4 octahedra that share  a cornercorner with one V(1)O2F4 octahedra,  a cornercorner with one V(5)O2F4 octahedra,  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(7)O2F4 octahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 30-36°. In the third V site, V(3) is bonded to one O(3), one O(5), one F(10), one F(13), one F(5), and one F(8) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 28-37°. In the fourth V site, V(4) is bonded to one O(4), one O(6), one F(12), one F(16), one F(17), and one F(20) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 27-36°. In the fifth V site, V(5) is bonded to one O(5), one O(8), one F(12), one F(18), one F(3), and one F(6) atom to form distorted corner-sharing VO2F4 octahedra. The corner-sharing octahedral tilt angles range from 30-36°. In the sixth V site, V(6) is bonded to one O(2), one O(6), one F(11), one F(14), one F(21), and one F(5) atom to form VO2F4 octahedra that share  a cornercorner with one V(2)O2F4 octahedra,  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(8)O2F4 octahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 27-37°. In the seventh V site, V(7) is bonded to one O(3), one O(7), one F(2), one F(20), one F(23), and one F(4) atom to form distorted VO2F4 octahedra that share  a cornercorner with one V(2)O2F4 octahedra,  a cornercorner with one V(3)O2F4 octahedra,  a cornercorner with one V(4)O2F4 octahedra,  a cornercorner with one V(8)O2F4 octahedra, and  a cornercorner with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 28-37°. In the eighth V site, V(8) is bonded to one O(7), one O(8), one F(15), one F(21), one F(22), and one F(24) atom to form VO2F4 octahedra that share  a cornercorner with one V(1)O2F4 octahedra,  a cornercorner with one V(5)O2F4 octahedra,  a cornercorner with one V(6)O2F4 octahedra,  a cornercorner with one V(7)O2F4 octahedra, and  an edgeedge with one Li(7)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 30-37°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one V(2) and one V(6) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(7) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one V(3) and one V(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(6) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(7), one V(7), and one V(8) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to one V(5) and one V(8) atom. There are twenty-four inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(7) and one V(2) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(4), and one V(7) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(5) atom. In the fourth F site, F(4) is bonded in a distorted bent 150 degrees geometry to one V(2) and one V(7) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one V(3) and one V(6) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(3) and one V(5) atom. In the seventh F site, F(7) is bonded in a bent 150 degrees geometry to one Li(4) and one V(1) atom. In the eighth F site, F(8) is bonded in a bent 150 degrees geometry to one Li(1) and one V(3) atom. In the ninth F site, F(9) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(4), and one V(2) atom. In the tenth F site, F(10) is bonded in a trigonal non-coplanar geometry to one Li(3), one Li(6), and one V(3) atom. In the eleventh F site, F(11) is bonded in a water-like geometry to one Li(3) and one V(6) atom. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(5) atom. In the thirteenth F site, F(13) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(3) atom. In the fourteenth F site, F(14) is bonded in a distorted trigonal planar geometry to one Li(5), one Li(7), and one V(6) atom. In the fifteenth F site, F(15) is bonded in a bent 150 degrees geometry to one Li(2) and one V(8) atom. In the sixteenth F site, F(16) is bonded in a bent 150 degrees geometry to one Li(6) and one V(4) atom. In the seventeenth F site, F(17) is bonded in a trigonal non-coplanar geometry to one Li(1), one Li(5), and one V(4) atom. In the eighteenth F site, F(18) is bonded in a trigonal non-coplanar geometry to one Li(2), one Li(5), and one V(5) atom. In the nineteenth F site, F(19) is bonded in a trigonal non-coplanar geometry to one Li(6), one Li(8), and one V(1) atom. In the twentieth F site, F(20) is bonded in a distorted bent 150 degrees geometry to one V(4) and one V(7) atom. In the twenty-first F site, F(21) is bonded in a bent 150 degrees geometry to one V(6) and one V(8) atom. In the twenty-second F site, F(22) is bonded in a distorted bent 150 degrees geometry to one V(1) and one V(8) atom. In the twenty-third F site, F(23) is bonded in a bent 150 degrees geometry to one Li(8) and one V(7) atom. In the twenty-fourth F site, F(24) is bonded in a distorted trigonal planar geometry to one Li(7), one Li(8), and one V(8) atom. is represented by the CIF card [CIF]
data_LiVOF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.861
_cell_length_b   7.940
_cell_length_c   10.701
_cell_angle_alpha   71.615
_cell_angle_beta   71.445
_cell_angle_gamma   81.737
_symmetry_Int_Tables_number   1
_cell_volume   600.229
_cell_formula_units_Z   8
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  0.097  0.553  0.036  1.0
  Li  Li1  1  0.093  0.551  0.535  1.0
  Li  Li2  1  0.785  0.847  0.284  1.0
  Li  Li3  1  0.300  0.344  0.285  1.0
  Li  Li4  1  0.278  0.352  0.782  1.0
  Li  Li5  1  0.598  0.052  0.534  1.0
  Li  Li6  1  0.439  0.091  0.979  1.0
  Li  Li7  1  0.794  0.848  0.787  1.0
  V  V8  1  0.020  0.995  0.483  1.0
  V  V9  1  0.245  0.764  0.236  1.0
  V  V10  1  0.748  0.269  0.232  1.0
  V  V11  1  0.248  0.771  0.732  1.0
  V  V12  1  0.521  0.496  0.483  1.0
  V  V13  1  0.011  0.995  0.986  1.0
  V  V14  1  0.520  0.495  0.983  1.0
  V  V15  1  0.748  0.268  0.734  1.0
  O  O16  1  0.064  0.863  0.376  1.0
  O  O17  1  0.116  0.814  0.124  1.0
  O  O18  1  0.618  0.324  0.123  1.0
  O  O19  1  0.119  0.816  0.623  1.0
  O  O20  1  0.566  0.366  0.374  1.0
  O  O21  1  0.070  0.872  0.872  1.0
  O  O22  1  0.557  0.360  0.877  1.0
  O  O23  1  0.622  0.319  0.622  1.0
  F  F24  1  0.378  0.969  0.162  1.0
  F  F25  1  0.285  0.400  0.098  1.0
  F  F26  1  0.388  0.693  0.382  1.0
  F  F27  1  0.442  0.635  0.132  1.0
  F  F28  1  0.946  0.138  0.129  1.0
  F  F29  1  0.725  0.630  0.412  1.0
  F  F30  1  0.225  0.128  0.410  1.0
  F  F31  1  0.885  0.471  0.163  1.0
  F  F32  1  0.153  0.532  0.350  1.0
  F  F33  1  0.654  0.038  0.348  1.0
  F  F34  1  0.790  0.898  0.097  1.0
  F  F35  1  0.445  0.638  0.632  1.0
  F  F36  1  0.890  0.193  0.382  1.0
  F  F37  1  0.230  0.132  0.915  1.0
  F  F38  1  0.880  0.474  0.665  1.0
  F  F39  1  0.384  0.974  0.661  1.0
  F  F40  1  0.151  0.541  0.849  1.0
  F  F41  1  0.284  0.405  0.597  1.0
  F  F42  1  0.785  0.905  0.599  1.0
  F  F43  1  0.390  0.695  0.882  1.0
  F  F44  1  0.893  0.194  0.877  1.0
  F  F45  1  0.946  0.138  0.632  1.0
  F  F46  1  0.724  0.628  0.909  1.0
  F  F47  1  0.644  0.038  0.842  1.0
[/CIF]
.