The structure described by LiVSO4F3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(1), one O(6), and one F(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(13), one F(12), and one F(5) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(12), one O(3), and one F(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(4), one F(1), and one F(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(15), one O(2), one F(10), one F(11), one F(2), and one F(3) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O2F4 octahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second V site, V(2) is bonded to one O(1), one O(16), one F(1), one F(12), one F(4), and one F(9) atom to form VO2F4 octahedra that share corners with two equivalent V(4)O2F4 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third V site, V(3) is bonded to one O(8), one O(9), one F(10), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fourth V site, V(4) is bonded to one O(10), one O(7), one F(4), one F(5), one F(8), and one F(9) atom to form VO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one V(2)O2F4 octahedra and  a cornercorner with one V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O2F4 octahedra and  a cornercorner with one V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third S site, S(3) is bonded to one O(11), one O(13), one O(15), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O2F4 octahedra and  a cornercorner with one V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth S site, S(4) is bonded to one O(10), one O(12), one O(14), and one O(16) atom to form SO4 tetrahedra that share  a cornercorner with one V(2)O2F4 octahedra and  a cornercorner with one V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one V(2), and one S(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one S(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(3) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(4) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(4) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(3) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one V(3) and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(4), and one S(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Li(4) and one S(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(3) and one S(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one S(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one S(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one V(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one S(4) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(4) and one V(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(3) and one V(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(4) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one V(3) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one V(3) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Li(4) and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one V(1) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(2) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.880
_cell_length_c   10.262
_cell_angle_alpha   88.619
_cell_angle_beta   88.912
_cell_angle_gamma   86.975
_symmetry_Int_Tables_number   1
_cell_volume   578.318
_cell_formula_units_Z   4
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  0.194  0.111  0.273  1.0
  Li  Li1  1  0.708  0.885  0.258  1.0
  Li  Li2  1  0.866  0.415  0.796  1.0
  Li  Li3  1  0.866  0.900  0.718  1.0
  V  V4  1  0.002  0.495  0.490  1.0
  V  V5  1  0.992  0.996  0.998  1.0
  V  V6  1  0.501  0.500  0.500  1.0
  V  V7  1  0.492  0.999  0.991  1.0
  S  S8  1  0.221  0.327  0.008  1.0
  S  S9  1  0.221  0.830  0.509  1.0
  S  S10  1  0.764  0.160  0.500  1.0
  S  S11  1  0.769  0.664  0.009  1.0
  O  O12  1  0.099  0.193  0.081  1.0
  O  O13  1  0.093  0.712  0.437  1.0
  O  O14  1  0.113  0.406  0.903  1.0
  O  O15  1  0.116  0.903  0.618  1.0
  O  O16  1  0.299  0.431  0.103  1.0
  O  O17  1  0.288  0.951  0.412  1.0
  O  O18  1  0.382  0.215  0.944  1.0
  O  O19  1  0.385  0.720  0.560  1.0
  O  O20  1  0.601  0.273  0.451  1.0
  O  O21  1  0.614  0.784  0.068  1.0
  O  O22  1  0.701  0.046  0.604  1.0
  O  O23  1  0.697  0.558  0.910  1.0
  O  O24  1  0.848  0.073  0.387  1.0
  O  O25  1  0.866  0.582  0.117  1.0
  O  O26  1  0.902  0.277  0.561  1.0
  O  O27  1  0.902  0.787  0.932  1.0
  F  F28  1  0.992  0.087  0.834  1.0
  F  F29  1  0.992  0.557  0.663  1.0
  F  F30  1  0.259  0.401  0.513  1.0
  F  F31  1  0.247  0.899  0.987  1.0
  F  F32  1  0.457  0.044  0.169  1.0
  F  F33  1  0.485  0.573  0.334  1.0
  F  F34  1  0.562  0.452  0.667  1.0
  F  F35  1  0.553  0.922  0.833  1.0
  F  F36  1  0.736  0.100  0.004  1.0
  F  F37  1  0.753  0.601  0.479  1.0
  F  F38  1  0.011  0.403  0.333  1.0
  F  F39  1  0.957  0.919  0.167  1.0
[/CIF]
.
The structure described by LiVSO4F3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted T-shaped geometry to one O(1), one O(6), and one F(5) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(10), one O(13), one F(12), and one F(5) atom. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to one O(12), one O(3), and one F(2) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(11), one O(16), one O(4), one F(1), and one F(8) atom. There are four inequivalent V sites. In the first V site, V(1) is bonded to one O(15), one O(2), one F(10), one F(11), one F(2), and one F(3) atom to form VO2F4 octahedra that share corners with two equivalent V(3)O2F4 octahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the second V site, V(2) is bonded to one O(1), one O(16), one F(1), one F(12), one F(4), and one F(9) atom to form VO2F4 octahedra that share corners with two equivalent V(4)O2F4 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the third V site, V(3) is bonded to one O(8), one O(9), one F(10), one F(3), one F(6), and one F(7) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra,  a cornercorner with one S(2)O4 tetrahedra, and  a cornercorner with one S(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the fourth V site, V(4) is bonded to one O(10), one O(7), one F(4), one F(5), one F(8), and one F(9) atom to form VO2F4 octahedra that share corners with two equivalent V(2)O2F4 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and  a cornercorner with one S(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(3), one O(5), and one O(7) atom to form SO4 tetrahedra that share  a cornercorner with one V(2)O2F4 octahedra and  a cornercorner with one V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-55°. In the second S site, S(2) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O2F4 octahedra and  a cornercorner with one V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the third S site, S(3) is bonded to one O(11), one O(13), one O(15), and one O(9) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O2F4 octahedra and  a cornercorner with one V(3)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. In the fourth S site, S(4) is bonded to one O(10), one O(12), one O(14), and one O(16) atom to form SO4 tetrahedra that share  a cornercorner with one V(2)O2F4 octahedra and  a cornercorner with one V(4)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Li(1), one V(2), and one S(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one V(1) and one S(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(3) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(4) and one S(2) atom. In the fifth O site, O(5) is bonded in a single-bond geometry to one S(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one V(4) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 120 degrees geometry to one V(3) and one S(2) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one V(3) and one S(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one V(4), and one S(4) atom. In the eleventh O site, O(11) is bonded in a bent 120 degrees geometry to one Li(4) and one S(3) atom. In the twelfth O site, O(12) is bonded in a bent 120 degrees geometry to one Li(3) and one S(4) atom. In the thirteenth O site, O(13) is bonded in a distorted bent 120 degrees geometry to one Li(2) and one S(3) atom. In the fourteenth O site, O(14) is bonded in a single-bond geometry to one S(4) atom. In the fifteenth O site, O(15) is bonded in a distorted bent 120 degrees geometry to one V(1) and one S(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(4), one V(2), and one S(4) atom. There are twelve inequivalent F sites. In the first F site, F(1) is bonded in a water-like geometry to one Li(4) and one V(2) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Li(3) and one V(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one V(4) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one V(3) atom. In the seventh F site, F(7) is bonded in a single-bond geometry to one V(3) atom. In the eighth F site, F(8) is bonded in a distorted single-bond geometry to one Li(4) and one V(4) atom. In the ninth F site, F(9) is bonded in a bent 120 degrees geometry to one V(2) and one V(4) atom. In the tenth F site, F(10) is bonded in a bent 120 degrees geometry to one V(1) and one V(3) atom. In the eleventh F site, F(11) is bonded in a single-bond geometry to one V(1) atom. In the twelfth F site, F(12) is bonded in a bent 120 degrees geometry to one Li(2) and one V(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.166
_cell_length_b   7.880
_cell_length_c   10.262
_cell_angle_alpha   88.619
_cell_angle_beta   88.912
_cell_angle_gamma   86.975
_symmetry_Int_Tables_number   1
_cell_volume   578.318
_cell_formula_units_Z   4
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  0.194  0.111  0.273  1.0
  Li  Li1  1  0.708  0.885  0.258  1.0
  Li  Li2  1  0.866  0.415  0.796  1.0
  Li  Li3  1  0.866  0.900  0.718  1.0
  V  V4  1  0.002  0.495  0.490  1.0
  V  V5  1  0.992  0.996  0.998  1.0
  V  V6  1  0.501  0.500  0.500  1.0
  V  V7  1  0.492  0.999  0.991  1.0
  S  S8  1  0.221  0.327  0.008  1.0
  S  S9  1  0.221  0.830  0.509  1.0
  S  S10  1  0.764  0.160  0.500  1.0
  S  S11  1  0.769  0.664  0.009  1.0
  O  O12  1  0.099  0.193  0.081  1.0
  O  O13  1  0.093  0.712  0.437  1.0
  O  O14  1  0.113  0.406  0.903  1.0
  O  O15  1  0.116  0.903  0.618  1.0
  O  O16  1  0.299  0.431  0.103  1.0
  O  O17  1  0.288  0.951  0.412  1.0
  O  O18  1  0.382  0.215  0.944  1.0
  O  O19  1  0.385  0.720  0.560  1.0
  O  O20  1  0.601  0.273  0.451  1.0
  O  O21  1  0.614  0.784  0.068  1.0
  O  O22  1  0.701  0.046  0.604  1.0
  O  O23  1  0.697  0.558  0.910  1.0
  O  O24  1  0.848  0.073  0.387  1.0
  O  O25  1  0.866  0.582  0.117  1.0
  O  O26  1  0.902  0.277  0.561  1.0
  O  O27  1  0.902  0.787  0.932  1.0
  F  F28  1  0.992  0.087  0.834  1.0
  F  F29  1  0.992  0.557  0.663  1.0
  F  F30  1  0.259  0.401  0.513  1.0
  F  F31  1  0.247  0.899  0.987  1.0
  F  F32  1  0.457  0.044  0.169  1.0
  F  F33  1  0.485  0.573  0.334  1.0
  F  F34  1  0.562  0.452  0.667  1.0
  F  F35  1  0.553  0.922  0.833  1.0
  F  F36  1  0.736  0.100  0.004  1.0
  F  F37  1  0.753  0.601  0.479  1.0
  F  F38  1  0.011  0.403  0.333  1.0
  F  F39  1  0.957  0.919  0.167  1.0
[/CIF]
.