The crystal structure described by LiFe2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiFe2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.704
_cell_length_b   8.704
_cell_length_c   8.704
_cell_angle_alpha   59.727
_cell_angle_beta   59.727
_cell_angle_gamma   59.727
_symmetry_Int_Tables_number   1
_cell_volume   463.429
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.356  0.356  0.356  1.0
  Fe  Fe3  1  0.144  0.144  0.144  1.0
  Fe  Fe4  1  0.644  0.644  0.644  1.0
  Fe  Fe5  1  0.856  0.856  0.856  1.0
  S  S6  1  0.750  0.045  0.455  1.0
  S  S7  1  0.955  0.545  0.250  1.0
  S  S8  1  0.545  0.250  0.955  1.0
  S  S9  1  0.455  0.750  0.045  1.0
  S  S10  1  0.045  0.455  0.750  1.0
  S  S11  1  0.250  0.955  0.545  1.0
  O  O12  1  0.908  0.060  0.270  1.0
  O  O13  1  0.730  0.092  0.940  1.0
  O  O14  1  0.894  0.494  0.690  1.0
  O  O15  1  0.006  0.606  0.810  1.0
  O  O16  1  0.592  0.230  0.440  1.0
  O  O17  1  0.770  0.560  0.408  1.0
  O  O18  1  0.940  0.730  0.092  1.0
  O  O19  1  0.190  0.994  0.394  1.0
  O  O20  1  0.506  0.310  0.106  1.0
  O  O21  1  0.310  0.106  0.506  1.0
  O  O22  1  0.394  0.190  0.994  1.0
  O  O23  1  0.560  0.408  0.770  1.0
  O  O24  1  0.440  0.592  0.230  1.0
  O  O25  1  0.690  0.894  0.494  1.0
  O  O26  1  0.606  0.810  0.006  1.0
  O  O27  1  0.810  0.006  0.606  1.0
  O  O28  1  0.494  0.690  0.894  1.0
  O  O29  1  0.060  0.270  0.908  1.0
  O  O30  1  0.230  0.440  0.592  1.0
  O  O31  1  0.408  0.770  0.560  1.0
  O  O32  1  0.106  0.506  0.310  1.0
  O  O33  1  0.994  0.394  0.190  1.0
  O  O34  1  0.270  0.908  0.060  1.0
  O  O35  1  0.092  0.940  0.730  1.0
[/CIF]
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The crystal structure described by LiFe2(SO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-45°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one S(1) atom. is represented by the CIF card [CIF]
data_LiFe2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.704
_cell_length_b   8.704
_cell_length_c   8.704
_cell_angle_alpha   59.727
_cell_angle_beta   59.727
_cell_angle_gamma   59.727
_symmetry_Int_Tables_number   1
_cell_volume   463.429
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Fe  Fe2  1  0.356  0.356  0.356  1.0
  Fe  Fe3  1  0.144  0.144  0.144  1.0
  Fe  Fe4  1  0.644  0.644  0.644  1.0
  Fe  Fe5  1  0.856  0.856  0.856  1.0
  S  S6  1  0.750  0.045  0.455  1.0
  S  S7  1  0.955  0.545  0.250  1.0
  S  S8  1  0.545  0.250  0.955  1.0
  S  S9  1  0.455  0.750  0.045  1.0
  S  S10  1  0.045  0.455  0.750  1.0
  S  S11  1  0.250  0.955  0.545  1.0
  O  O12  1  0.908  0.060  0.270  1.0
  O  O13  1  0.730  0.092  0.940  1.0
  O  O14  1  0.894  0.494  0.690  1.0
  O  O15  1  0.006  0.606  0.810  1.0
  O  O16  1  0.592  0.230  0.440  1.0
  O  O17  1  0.770  0.560  0.408  1.0
  O  O18  1  0.940  0.730  0.092  1.0
  O  O19  1  0.190  0.994  0.394  1.0
  O  O20  1  0.506  0.310  0.106  1.0
  O  O21  1  0.310  0.106  0.506  1.0
  O  O22  1  0.394  0.190  0.994  1.0
  O  O23  1  0.560  0.408  0.770  1.0
  O  O24  1  0.440  0.592  0.230  1.0
  O  O25  1  0.690  0.894  0.494  1.0
  O  O26  1  0.606  0.810  0.006  1.0
  O  O27  1  0.810  0.006  0.606  1.0
  O  O28  1  0.494  0.690  0.894  1.0
  O  O29  1  0.060  0.270  0.908  1.0
  O  O30  1  0.230  0.440  0.592  1.0
  O  O31  1  0.408  0.770  0.560  1.0
  O  O32  1  0.106  0.506  0.310  1.0
  O  O33  1  0.994  0.394  0.190  1.0
  O  O34  1  0.270  0.908  0.060  1.0
  O  O35  1  0.092  0.940  0.730  1.0
[/CIF]
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