The compound described by Li2Fe(SO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent S(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with six equivalent S(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. 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 three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(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 T-shaped 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 trigonal planar geometry to one Li(1), one Fe(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Li2Fe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   8.297
_cell_length_c   8.975
_cell_angle_alpha   90.000
_cell_angle_beta   121.912
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.597
_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  0.017  0.863  0.601  1.0
  Li  Li1  1  0.983  0.363  0.899  1.0
  Li  Li2  1  0.983  0.137  0.399  1.0
  Li  Li3  1  0.017  0.637  0.101  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.332  0.195  0.803  1.0
  S  S7  1  0.668  0.695  0.697  1.0
  S  S8  1  0.668  0.805  0.197  1.0
  S  S9  1  0.332  0.305  0.303  1.0
  O  O10  1  0.182  0.082  0.654  1.0
  O  O11  1  0.818  0.582  0.846  1.0
  O  O12  1  0.818  0.918  0.346  1.0
  O  O13  1  0.182  0.418  0.154  1.0
  O  O14  1  0.203  0.362  0.749  1.0
  O  O15  1  0.797  0.862  0.751  1.0
  O  O16  1  0.797  0.638  0.251  1.0
  O  O17  1  0.203  0.138  0.249  1.0
  O  O18  1  0.278  0.149  0.945  1.0
  O  O19  1  0.722  0.649  0.555  1.0
  O  O20  1  0.722  0.851  0.055  1.0
  O  O21  1  0.278  0.351  0.445  1.0
  O  O22  1  0.674  0.197  0.877  1.0
  O  O23  1  0.326  0.697  0.623  1.0
  O  O24  1  0.326  0.803  0.123  1.0
  O  O25  1  0.674  0.303  0.377  1.0
[/CIF]
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The compound described by Li2Fe(SO4)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(2), one O(3), one O(4), and two equivalent O(1) atoms to form distorted LiO5 square pyramids that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent S(1)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Li(1)O5 square pyramid, and  an edgeedge with one S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O5 square pyramids, corners with six equivalent S(1)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. 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 three equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and  an edgeedge with one Li(1)O5 square pyramid. The corner-sharing octahedral tilt angles range from 37-52°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to two equivalent Li(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 T-shaped 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 trigonal planar geometry to one Li(1), one Fe(1), and one S(1) atom. is represented by the CIF card [CIF]
data_Li2Fe(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.088
_cell_length_b   8.297
_cell_length_c   8.975
_cell_angle_alpha   90.000
_cell_angle_beta   121.912
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   321.597
_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  0.017  0.863  0.601  1.0
  Li  Li1  1  0.983  0.363  0.899  1.0
  Li  Li2  1  0.983  0.137  0.399  1.0
  Li  Li3  1  0.017  0.637  0.101  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.332  0.195  0.803  1.0
  S  S7  1  0.668  0.695  0.697  1.0
  S  S8  1  0.668  0.805  0.197  1.0
  S  S9  1  0.332  0.305  0.303  1.0
  O  O10  1  0.182  0.082  0.654  1.0
  O  O11  1  0.818  0.582  0.846  1.0
  O  O12  1  0.818  0.918  0.346  1.0
  O  O13  1  0.182  0.418  0.154  1.0
  O  O14  1  0.203  0.362  0.749  1.0
  O  O15  1  0.797  0.862  0.751  1.0
  O  O16  1  0.797  0.638  0.251  1.0
  O  O17  1  0.203  0.138  0.249  1.0
  O  O18  1  0.278  0.149  0.945  1.0
  O  O19  1  0.722  0.649  0.555  1.0
  O  O20  1  0.722  0.851  0.055  1.0
  O  O21  1  0.278  0.351  0.445  1.0
  O  O22  1  0.674  0.197  0.877  1.0
  O  O23  1  0.326  0.697  0.623  1.0
  O  O24  1  0.326  0.803  0.123  1.0
  O  O25  1  0.674  0.303  0.377  1.0
[/CIF]
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