The material structure described by LiFeSO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.252
_cell_length_b   5.596
_cell_length_c   7.403
_cell_angle_alpha   107.248
_cell_angle_beta   107.292
_cell_angle_gamma   97.066
_symmetry_Int_Tables_number   1
_cell_volume   193.035
_cell_formula_units_Z   2
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
  F  F0  1  0.117  0.908  0.755  1.0
  F  F1  1  0.883  0.092  0.245  1.0
  Fe  Fe2  1  0.000  1.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  1.000  1.0
  Li  Li4  1  0.264  0.621  0.786  1.0
  Li  Li5  1  0.736  0.379  0.214  1.0
  O  O6  1  0.599  0.753  0.401  1.0
  O  O7  1  0.401  0.247  0.599  1.0
  O  O8  1  0.106  0.651  0.336  1.0
  O  O9  1  0.894  0.349  0.664  1.0
  O  O10  1  0.325  0.356  0.149  1.0
  O  O11  1  0.675  0.644  0.851  1.0
  O  O12  1  0.272  0.755  0.088  1.0
  O  O13  1  0.728  0.245  0.912  1.0
  S  S14  1  0.325  0.632  0.245  1.0
  S  S15  1  0.675  0.368  0.755  1.0
[/CIF]
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The material structure described by LiFeSO4F crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one F(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent F(1) atoms to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. 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 Fe(1)O4F2 octahedra and corners with two equivalent Fe(2)O4F2 octahedra. The corner-sharing octahedral tilt angles range from 31-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one S(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one S(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Fe(2), and one S(1) atom. F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.252
_cell_length_b   5.596
_cell_length_c   7.403
_cell_angle_alpha   107.248
_cell_angle_beta   107.292
_cell_angle_gamma   97.066
_symmetry_Int_Tables_number   1
_cell_volume   193.035
_cell_formula_units_Z   2
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
  F  F0  1  0.117  0.908  0.755  1.0
  F  F1  1  0.883  0.092  0.245  1.0
  Fe  Fe2  1  0.000  1.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  1.000  1.0
  Li  Li4  1  0.264  0.621  0.786  1.0
  Li  Li5  1  0.736  0.379  0.214  1.0
  O  O6  1  0.599  0.753  0.401  1.0
  O  O7  1  0.401  0.247  0.599  1.0
  O  O8  1  0.106  0.651  0.336  1.0
  O  O9  1  0.894  0.349  0.664  1.0
  O  O10  1  0.325  0.356  0.149  1.0
  O  O11  1  0.675  0.644  0.851  1.0
  O  O12  1  0.272  0.755  0.088  1.0
  O  O13  1  0.728  0.245  0.912  1.0
  S  S14  1  0.325  0.632  0.245  1.0
  S  S15  1  0.675  0.368  0.755  1.0
[/CIF]
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