The material described by LiVSO4F3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(7), one F(3), and one F(6) atom. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(6), one F(1), and one F(4) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(8), one F(1), one F(2), one F(5), and one F(6) 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second V site, V(2) is bonded to one O(4), one O(5), one F(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and  a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O2F4 octahedra and  a cornercorner with one V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second S site, S(2) is bonded to one O(5), one O(6), one O(7), 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(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one V(1) and one S(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(2) and one V(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(2) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.338
_cell_length_b   7.071
_cell_length_c   8.057
_cell_angle_alpha   89.440
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   588.981
_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  0.477  0.676  0.579  1.0
  Li  Li1  1  0.523  0.676  0.079  1.0
  Li  Li2  1  0.021  0.809  0.572  1.0
  Li  Li3  1  0.979  0.809  0.072  1.0
  V  V4  1  0.744  0.001  0.507  1.0
  V  V5  1  0.256  0.001  0.007  1.0
  V  V6  1  0.757  0.500  0.507  1.0
  V  V7  1  0.243  0.500  0.007  1.0
  S  S8  1  0.251  0.256  0.681  1.0
  S  S9  1  0.749  0.256  0.181  1.0
  S  S10  1  0.749  0.747  0.838  1.0
  S  S11  1  0.251  0.747  0.338  1.0
  O  O12  1  0.312  0.104  0.798  1.0
  O  O13  1  0.688  0.104  0.298  1.0
  O  O14  1  0.152  0.165  0.586  1.0
  O  O15  1  0.848  0.165  0.086  1.0
  O  O16  1  0.354  0.354  0.594  1.0
  O  O17  1  0.646  0.354  0.094  1.0
  O  O18  1  0.187  0.401  0.800  1.0
  O  O19  1  0.813  0.401  0.300  1.0
  O  O20  1  0.690  0.599  0.723  1.0
  O  O21  1  0.310  0.599  0.223  1.0
  O  O22  1  0.856  0.670  0.934  1.0
  O  O23  1  0.144  0.670  0.434  1.0
  O  O24  1  0.643  0.820  0.938  1.0
  O  O25  1  0.357  0.820  0.438  1.0
  O  O26  1  0.807  0.901  0.726  1.0
  O  O27  1  0.193  0.901  0.226  1.0
  F  F28  1  0.083  0.999  0.952  1.0
  F  F29  1  0.917  0.999  0.452  1.0
  F  F30  1  0.749  0.250  0.606  1.0
  F  F31  1  0.251  0.250  0.106  1.0
  F  F32  1  0.415  0.506  0.947  1.0
  F  F33  1  0.585  0.506  0.447  1.0
  F  F34  1  0.918  0.555  0.582  1.0
  F  F35  1  0.082  0.555  0.082  1.0
  F  F36  1  0.247  0.752  0.899  1.0
  F  F37  1  0.753  0.752  0.399  1.0
  F  F38  1  0.582  0.944  0.577  1.0
  F  F39  1  0.418  0.944  0.077  1.0
[/CIF]
.
The material described by LiVSO4F3 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(7), one F(3), and one F(6) atom. In the second Li site, Li(2) is bonded in a distorted trigonal non-coplanar geometry to one O(6), one F(1), and one F(4) atom. There are two inequivalent V sites. In the first V site, V(1) is bonded to one O(1), one O(8), one F(1), one F(2), one F(5), and one F(6) 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. In the second V site, V(2) is bonded to one O(4), one O(5), one F(2), one F(3), one F(4), and one F(5) atom to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra,  a cornercorner with one S(1)O4 tetrahedra, and  a cornercorner with one S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-52°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share  a cornercorner with one V(1)O2F4 octahedra and  a cornercorner with one V(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 48-49°. In the second S site, S(2) is bonded to one O(5), one O(6), one O(7), 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(2)O2F4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one V(1) and one S(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one V(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), one V(2), and one S(2) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one Li(2) and one S(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Li(1) and one S(2) atom. In the eighth O site, O(8) is bonded in a distorted bent 120 degrees geometry to one V(1) and one S(2) atom. There are six inequivalent F sites. In the first F site, F(1) is bonded in a bent 120 degrees geometry to one Li(2) and one V(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to one Li(1) and one V(2) atom. In the fourth F site, F(4) is bonded in a bent 120 degrees geometry to one Li(2) and one V(2) atom. In the fifth F site, F(5) is bonded in a bent 120 degrees geometry to one V(1) and one V(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one V(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiVSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.338
_cell_length_b   7.071
_cell_length_c   8.057
_cell_angle_alpha   89.440
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   588.981
_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  0.477  0.676  0.579  1.0
  Li  Li1  1  0.523  0.676  0.079  1.0
  Li  Li2  1  0.021  0.809  0.572  1.0
  Li  Li3  1  0.979  0.809  0.072  1.0
  V  V4  1  0.744  0.001  0.507  1.0
  V  V5  1  0.256  0.001  0.007  1.0
  V  V6  1  0.757  0.500  0.507  1.0
  V  V7  1  0.243  0.500  0.007  1.0
  S  S8  1  0.251  0.256  0.681  1.0
  S  S9  1  0.749  0.256  0.181  1.0
  S  S10  1  0.749  0.747  0.838  1.0
  S  S11  1  0.251  0.747  0.338  1.0
  O  O12  1  0.312  0.104  0.798  1.0
  O  O13  1  0.688  0.104  0.298  1.0
  O  O14  1  0.152  0.165  0.586  1.0
  O  O15  1  0.848  0.165  0.086  1.0
  O  O16  1  0.354  0.354  0.594  1.0
  O  O17  1  0.646  0.354  0.094  1.0
  O  O18  1  0.187  0.401  0.800  1.0
  O  O19  1  0.813  0.401  0.300  1.0
  O  O20  1  0.690  0.599  0.723  1.0
  O  O21  1  0.310  0.599  0.223  1.0
  O  O22  1  0.856  0.670  0.934  1.0
  O  O23  1  0.144  0.670  0.434  1.0
  O  O24  1  0.643  0.820  0.938  1.0
  O  O25  1  0.357  0.820  0.438  1.0
  O  O26  1  0.807  0.901  0.726  1.0
  O  O27  1  0.193  0.901  0.226  1.0
  F  F28  1  0.083  0.999  0.952  1.0
  F  F29  1  0.917  0.999  0.452  1.0
  F  F30  1  0.749  0.250  0.606  1.0
  F  F31  1  0.251  0.250  0.106  1.0
  F  F32  1  0.415  0.506  0.947  1.0
  F  F33  1  0.585  0.506  0.447  1.0
  F  F34  1  0.918  0.555  0.582  1.0
  F  F35  1  0.082  0.555  0.082  1.0
  F  F36  1  0.247  0.752  0.899  1.0
  F  F37  1  0.753  0.752  0.399  1.0
  F  F38  1  0.582  0.944  0.577  1.0
  F  F39  1  0.418  0.944  0.077  1.0
[/CIF]
.