The material described by Li1.0Fe(SO4)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent S(2)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra, corners with three equivalent S(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. 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 three equivalent Fe(1)O6 octahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-48°. 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 three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) 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 bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 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 bent 120 degrees geometry to one Li(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. is represented by the CIF card [CIF]
data_LiFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   6.893
_cell_length_c   8.456
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.440
_symmetry_Int_Tables_number   1
_cell_volume   283.095
_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  0.538  0.975  0.477  1.0
  Li  Li1  1  0.962  0.525  0.977  1.0
  Fe  Fe2  1  0.498  0.496  0.500  1.0
  Fe  Fe3  1  0.002  0.004  1.000  1.0
  S  S4  1  0.042  0.738  0.321  1.0
  S  S5  1  0.458  0.762  0.821  1.0
  S  S6  1  0.958  0.262  0.678  1.0
  S  S7  1  0.542  0.238  0.178  1.0
  O  O8  1  0.316  0.941  0.857  1.0
  O  O9  1  0.184  0.559  0.357  1.0
  O  O10  1  0.686  0.060  0.143  1.0
  O  O11  1  0.814  0.440  0.643  1.0
  O  O12  1  0.747  0.701  0.374  1.0
  O  O13  1  0.753  0.799  0.874  1.0
  O  O14  1  0.251  0.303  0.627  1.0
  O  O15  1  0.249  0.197  0.127  1.0
  O  O16  1  0.045  0.762  0.144  1.0
  O  O17  1  0.455  0.738  0.644  1.0
  O  O18  1  0.952  0.239  0.855  1.0
  O  O19  1  0.548  0.261  0.355  1.0
  O  O20  1  0.173  0.911  0.396  1.0
  O  O21  1  0.327  0.589  0.896  1.0
  O  O22  1  0.830  0.088  0.604  1.0
  O  O23  1  0.670  0.412  0.104  1.0
[/CIF]
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The material described by Li1.0Fe(SO4)2 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent S(2)O4 tetrahedra, corners with three equivalent S(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 64°. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form FeO6 octahedra that share corners with three equivalent S(1)O4 tetrahedra, corners with three equivalent S(2)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O5 trigonal bipyramid. 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 three equivalent Fe(1)O6 octahedra and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 41-48°. 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 three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 39-48°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one S(1) atom. In the second O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Fe(1) 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 bent 150 degrees geometry to one Fe(1) and one S(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one S(1) atom. In the sixth O site, O(6) is bonded in a 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 bent 120 degrees geometry to one Li(1) and one S(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one S(2) atom. is represented by the CIF card [CIF]
data_LiFe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.879
_cell_length_b   6.893
_cell_length_c   8.456
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   95.440
_symmetry_Int_Tables_number   1
_cell_volume   283.095
_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  0.538  0.975  0.477  1.0
  Li  Li1  1  0.962  0.525  0.977  1.0
  Fe  Fe2  1  0.498  0.496  0.500  1.0
  Fe  Fe3  1  0.002  0.004  1.000  1.0
  S  S4  1  0.042  0.738  0.321  1.0
  S  S5  1  0.458  0.762  0.821  1.0
  S  S6  1  0.958  0.262  0.678  1.0
  S  S7  1  0.542  0.238  0.178  1.0
  O  O8  1  0.316  0.941  0.857  1.0
  O  O9  1  0.184  0.559  0.357  1.0
  O  O10  1  0.686  0.060  0.143  1.0
  O  O11  1  0.814  0.440  0.643  1.0
  O  O12  1  0.747  0.701  0.374  1.0
  O  O13  1  0.753  0.799  0.874  1.0
  O  O14  1  0.251  0.303  0.627  1.0
  O  O15  1  0.249  0.197  0.127  1.0
  O  O16  1  0.045  0.762  0.144  1.0
  O  O17  1  0.455  0.738  0.644  1.0
  O  O18  1  0.952  0.239  0.855  1.0
  O  O19  1  0.548  0.261  0.355  1.0
  O  O20  1  0.173  0.911  0.396  1.0
  O  O21  1  0.327  0.589  0.896  1.0
  O  O22  1  0.830  0.088  0.604  1.0
  O  O23  1  0.670  0.412  0.104  1.0
[/CIF]
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