The material structure described by LiFeSO4F crystallizes in the triclinic P1 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(2), one O(3), one O(6), one O(8), and one F(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two 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 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 30-51°. 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 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 33-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one S(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.587
_cell_length_c   7.384
_cell_angle_alpha   107.139
_cell_angle_beta   107.018
_cell_angle_gamma   96.900
_symmetry_Int_Tables_number   1
_cell_volume   192.102
_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
  Li  Li0  1  0.732  0.374  0.209  1.0
  Li  Li1  1  0.249  0.603  0.712  1.0
  Fe  Fe2  1  0.003  0.998  0.998  1.0
  Fe  Fe3  1  0.996  0.998  0.496  1.0
  S  S4  1  0.673  0.372  0.753  1.0
  S  S5  1  0.327  0.630  0.250  1.0
  O  O6  1  0.887  0.348  0.655  1.0
  O  O7  1  0.115  0.643  0.352  1.0
  O  O8  1  0.728  0.247  0.908  1.0
  O  O9  1  0.270  0.765  0.103  1.0
  O  O10  1  0.675  0.649  0.847  1.0
  O  O11  1  0.322  0.355  0.146  1.0
  O  O12  1  0.394  0.256  0.599  1.0
  O  O13  1  0.606  0.742  0.404  1.0
  F  F14  1  0.879  0.088  0.242  1.0
  F  F15  1  0.120  0.910  0.752  1.0
[/CIF]
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The material structure described by LiFeSO4F crystallizes in the triclinic P1 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(2), one O(3), one O(6), one O(8), and one F(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one F(2) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(4), one O(5), one O(6), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(2)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(7), one O(8), one F(1), and one F(2) atom to form FeO4F2 octahedra that share corners with two equivalent Fe(1)O4F2 octahedra, corners with two equivalent S(1)O4 tetrahedra, and corners with two equivalent S(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are two 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 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 30-51°. 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 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 33-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one S(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one S(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one S(2) atom. In the seventh O site, O(7) is bonded in a T-shaped geometry to one Li(2), one Fe(2), and one S(1) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(2), and one S(2) atom. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. is represented by the CIF card [CIF]
data_LiFeSO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.231
_cell_length_b   5.587
_cell_length_c   7.384
_cell_angle_alpha   107.139
_cell_angle_beta   107.018
_cell_angle_gamma   96.900
_symmetry_Int_Tables_number   1
_cell_volume   192.102
_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
  Li  Li0  1  0.732  0.374  0.209  1.0
  Li  Li1  1  0.249  0.603  0.712  1.0
  Fe  Fe2  1  0.003  0.998  0.998  1.0
  Fe  Fe3  1  0.996  0.998  0.496  1.0
  S  S4  1  0.673  0.372  0.753  1.0
  S  S5  1  0.327  0.630  0.250  1.0
  O  O6  1  0.887  0.348  0.655  1.0
  O  O7  1  0.115  0.643  0.352  1.0
  O  O8  1  0.728  0.247  0.908  1.0
  O  O9  1  0.270  0.765  0.103  1.0
  O  O10  1  0.675  0.649  0.847  1.0
  O  O11  1  0.322  0.355  0.146  1.0
  O  O12  1  0.394  0.256  0.599  1.0
  O  O13  1  0.606  0.742  0.404  1.0
  F  F14  1  0.879  0.088  0.242  1.0
  F  F15  1  0.120  0.910  0.752  1.0
[/CIF]
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