The structure described by LiZnSO4F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Zn(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Zn(1) atoms to form distorted corner-sharing FLi2Zn2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiZnSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.375
_cell_length_b   7.565
_cell_length_c   7.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.516
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Zn  Zn4  1  0.250  0.142  0.706  1.0
  Zn  Zn5  1  0.250  0.642  0.794  1.0
  Zn  Zn6  1  0.750  0.858  0.294  1.0
  Zn  Zn7  1  0.750  0.358  0.206  1.0
  S  S8  1  0.250  0.368  0.141  1.0
  S  S9  1  0.250  0.868  0.359  1.0
  S  S10  1  0.750  0.632  0.859  1.0
  S  S11  1  0.750  0.132  0.641  1.0
  O  O12  1  0.563  0.132  0.761  1.0
  O  O13  1  0.937  0.632  0.739  1.0
  O  O14  1  0.063  0.868  0.239  1.0
  O  O15  1  0.437  0.368  0.261  1.0
  O  O16  1  0.437  0.868  0.239  1.0
  O  O17  1  0.063  0.368  0.261  1.0
  O  O18  1  0.937  0.132  0.761  1.0
  O  O19  1  0.563  0.632  0.739  1.0
  O  O20  1  0.250  0.207  0.030  1.0
  O  O21  1  0.250  0.707  0.470  1.0
  O  O22  1  0.750  0.793  0.970  1.0
  O  O23  1  0.750  0.293  0.530  1.0
  O  O24  1  0.250  0.030  0.466  1.0
  O  O25  1  0.250  0.530  0.034  1.0
  O  O26  1  0.750  0.970  0.534  1.0
  O  O27  1  0.750  0.470  0.966  1.0
  F  F28  1  0.250  0.401  0.636  1.0
  F  F29  1  0.250  0.901  0.864  1.0
  F  F30  1  0.750  0.599  0.364  1.0
  F  F31  1  0.750  0.099  0.136  1.0
[/CIF]
.
The structure described by LiZnSO4F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with four equivalent S(1)O4 tetrahedra and edges with two equivalent Li(1)O4F2 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms. S(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form SO4 tetrahedra that share corners with four equivalent Li(1)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 48-51°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Zn(1), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Zn(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zn(1) and one S(1) atom. F(1) is bonded to two equivalent Li(1) and two equivalent Zn(1) atoms to form distorted corner-sharing FLi2Zn2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiZnSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.375
_cell_length_b   7.565
_cell_length_c   7.579
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   365.516
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Li  Li3  1  0.000  0.500  0.500  1.0
  Zn  Zn4  1  0.250  0.142  0.706  1.0
  Zn  Zn5  1  0.250  0.642  0.794  1.0
  Zn  Zn6  1  0.750  0.858  0.294  1.0
  Zn  Zn7  1  0.750  0.358  0.206  1.0
  S  S8  1  0.250  0.368  0.141  1.0
  S  S9  1  0.250  0.868  0.359  1.0
  S  S10  1  0.750  0.632  0.859  1.0
  S  S11  1  0.750  0.132  0.641  1.0
  O  O12  1  0.563  0.132  0.761  1.0
  O  O13  1  0.937  0.632  0.739  1.0
  O  O14  1  0.063  0.868  0.239  1.0
  O  O15  1  0.437  0.368  0.261  1.0
  O  O16  1  0.437  0.868  0.239  1.0
  O  O17  1  0.063  0.368  0.261  1.0
  O  O18  1  0.937  0.132  0.761  1.0
  O  O19  1  0.563  0.632  0.739  1.0
  O  O20  1  0.250  0.207  0.030  1.0
  O  O21  1  0.250  0.707  0.470  1.0
  O  O22  1  0.750  0.793  0.970  1.0
  O  O23  1  0.750  0.293  0.530  1.0
  O  O24  1  0.250  0.030  0.466  1.0
  O  O25  1  0.250  0.530  0.034  1.0
  O  O26  1  0.750  0.970  0.534  1.0
  O  O27  1  0.750  0.470  0.966  1.0
  F  F28  1  0.250  0.401  0.636  1.0
  F  F29  1  0.250  0.901  0.864  1.0
  F  F30  1  0.750  0.599  0.364  1.0
  F  F31  1  0.750  0.099  0.136  1.0
[/CIF]
.