The crystal structure described by LiVSO4F3 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent F(1) atoms. V(1) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 corners with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four 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 distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiVSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.207
_cell_length_b   7.680
_cell_length_c   9.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.319
_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  0.191  0.639  0.277  1.0
  Li  Li1  1  0.309  0.139  0.777  1.0
  Li  Li2  1  0.691  0.861  0.277  1.0
  Li  Li3  1  0.809  0.361  0.777  1.0
  V  V4  1  0.995  0.748  0.991  1.0
  V  V5  1  0.005  0.252  0.491  1.0
  V  V6  1  0.495  0.752  0.991  1.0
  V  V7  1  0.505  0.248  0.491  1.0
  S  S8  1  0.242  0.910  0.512  1.0
  S  S9  1  0.258  0.410  0.012  1.0
  S  S10  1  0.742  0.590  0.512  1.0
  S  S11  1  0.758  0.090  0.012  1.0
  O  O12  1  0.097  0.029  0.440  1.0
  O  O13  1  0.114  0.535  0.073  1.0
  O  O14  1  0.176  0.306  0.904  1.0
  O  O15  1  0.155  0.818  0.619  1.0
  O  O16  1  0.324  0.806  0.404  1.0
  O  O17  1  0.345  0.318  0.119  1.0
  O  O18  1  0.403  0.529  0.940  1.0
  O  O19  1  0.386  0.035  0.573  1.0
  O  O20  1  0.614  0.965  0.073  1.0
  O  O21  1  0.597  0.471  0.440  1.0
  O  O22  1  0.676  0.194  0.904  1.0
  O  O23  1  0.655  0.682  0.619  1.0
  O  O24  1  0.845  0.182  0.119  1.0
  O  O25  1  0.824  0.694  0.404  1.0
  O  O26  1  0.886  0.465  0.573  1.0
  O  O27  1  0.903  0.971  0.940  1.0
  F  F28  1  0.039  0.199  0.671  1.0
  F  F29  1  0.004  0.644  0.831  1.0
  F  F30  1  0.261  0.354  0.491  1.0
  F  F31  1  0.239  0.854  0.991  1.0
  F  F32  1  0.461  0.699  0.171  1.0
  F  F33  1  0.496  0.144  0.331  1.0
  F  F34  1  0.504  0.856  0.831  1.0
  F  F35  1  0.539  0.301  0.671  1.0
  F  F36  1  0.761  0.146  0.491  1.0
  F  F37  1  0.739  0.646  0.991  1.0
  F  F38  1  0.961  0.801  0.171  1.0
  F  F39  1  0.996  0.356  0.331  1.0
[/CIF]
.
The crystal structure described by LiVSO4F3 crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent F(1) atoms. V(1) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form VO2F4 octahedra that share corners with two equivalent V(1)O2F4 octahedra and corners with two equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. 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 corners with two equivalent V(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-51°. There are four 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 distorted trigonal non-coplanar geometry to one Li(1), one V(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 120 degrees geometry to one Li(1) and one S(1) atom. In the fourth O site, O(4) is bonded in a single-bond geometry to one S(1) atom. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one V(1) atom. In the second F site, F(2) is bonded in a single-bond geometry to one V(1) atom. In the third F site, F(3) is bonded in a bent 120 degrees geometry to two equivalent V(1) atoms. is represented by the CIF card [CIF]
data_LiVSO4F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.207
_cell_length_b   7.680
_cell_length_c   9.978
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   552.319
_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  0.191  0.639  0.277  1.0
  Li  Li1  1  0.309  0.139  0.777  1.0
  Li  Li2  1  0.691  0.861  0.277  1.0
  Li  Li3  1  0.809  0.361  0.777  1.0
  V  V4  1  0.995  0.748  0.991  1.0
  V  V5  1  0.005  0.252  0.491  1.0
  V  V6  1  0.495  0.752  0.991  1.0
  V  V7  1  0.505  0.248  0.491  1.0
  S  S8  1  0.242  0.910  0.512  1.0
  S  S9  1  0.258  0.410  0.012  1.0
  S  S10  1  0.742  0.590  0.512  1.0
  S  S11  1  0.758  0.090  0.012  1.0
  O  O12  1  0.097  0.029  0.440  1.0
  O  O13  1  0.114  0.535  0.073  1.0
  O  O14  1  0.176  0.306  0.904  1.0
  O  O15  1  0.155  0.818  0.619  1.0
  O  O16  1  0.324  0.806  0.404  1.0
  O  O17  1  0.345  0.318  0.119  1.0
  O  O18  1  0.403  0.529  0.940  1.0
  O  O19  1  0.386  0.035  0.573  1.0
  O  O20  1  0.614  0.965  0.073  1.0
  O  O21  1  0.597  0.471  0.440  1.0
  O  O22  1  0.676  0.194  0.904  1.0
  O  O23  1  0.655  0.682  0.619  1.0
  O  O24  1  0.845  0.182  0.119  1.0
  O  O25  1  0.824  0.694  0.404  1.0
  O  O26  1  0.886  0.465  0.573  1.0
  O  O27  1  0.903  0.971  0.940  1.0
  F  F28  1  0.039  0.199  0.671  1.0
  F  F29  1  0.004  0.644  0.831  1.0
  F  F30  1  0.261  0.354  0.491  1.0
  F  F31  1  0.239  0.854  0.991  1.0
  F  F32  1  0.461  0.699  0.171  1.0
  F  F33  1  0.496  0.144  0.331  1.0
  F  F34  1  0.504  0.856  0.831  1.0
  F  F35  1  0.539  0.301  0.671  1.0
  F  F36  1  0.761  0.146  0.491  1.0
  F  F37  1  0.739  0.646  0.991  1.0
  F  F38  1  0.961  0.801  0.171  1.0
  F  F39  1  0.996  0.356  0.331  1.0
[/CIF]
.