The material described by Li2Fe2S3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted see-saw-like geometry to one S(1) and three equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form SLi2Fe4 octahedra that share corners with four equivalent S(1)Li2Fe4 octahedra, corners with six equivalent S(2)Li3Fe2 square pyramids, and edges with four equivalent S(2)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second S site, S(2) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted SLi3Fe2 square pyramids that share corners with three equivalent S(1)Li2Fe4 octahedra, corners with four equivalent S(2)Li3Fe2 square pyramids, edges with two equivalent S(1)Li2Fe4 octahedra, and edges with two equivalent S(2)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles range from 44-75°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   6.134
_cell_length_c   7.355
_cell_angle_alpha   64.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.547
_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  0.616  0.414  0.362  1.0
  Li  Li1  1  0.116  0.086  0.638  1.0
  Li  Li2  1  0.884  0.914  0.362  1.0
  Li  Li3  1  0.384  0.586  0.638  1.0
  Fe  Fe4  1  0.359  0.123  0.022  1.0
  Fe  Fe5  1  0.141  0.623  0.022  1.0
  Fe  Fe6  1  0.859  0.377  0.978  1.0
  Fe  Fe7  1  0.641  0.877  0.978  1.0
  S  S8  1  0.500  0.500  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.981  0.333  0.302  1.0
  S  S11  1  0.481  0.167  0.698  1.0
  S  S12  1  0.519  0.833  0.302  1.0
  S  S13  1  0.019  0.667  0.698  1.0
[/CIF]
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The material described by Li2Fe2S3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a distorted see-saw-like geometry to one S(1) and three equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and four equivalent Fe(1) atoms to form SLi2Fe4 octahedra that share corners with four equivalent S(1)Li2Fe4 octahedra, corners with six equivalent S(2)Li3Fe2 square pyramids, and edges with four equivalent S(2)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles are 49°. In the second S site, S(2) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted SLi3Fe2 square pyramids that share corners with three equivalent S(1)Li2Fe4 octahedra, corners with four equivalent S(2)Li3Fe2 square pyramids, edges with two equivalent S(1)Li2Fe4 octahedra, and edges with two equivalent S(2)Li3Fe2 square pyramids. The corner-sharing octahedral tilt angles range from 44-75°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe2S3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.259
_cell_length_b   6.134
_cell_length_c   7.355
_cell_angle_alpha   64.807
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   255.547
_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  0.616  0.414  0.362  1.0
  Li  Li1  1  0.116  0.086  0.638  1.0
  Li  Li2  1  0.884  0.914  0.362  1.0
  Li  Li3  1  0.384  0.586  0.638  1.0
  Fe  Fe4  1  0.359  0.123  0.022  1.0
  Fe  Fe5  1  0.141  0.623  0.022  1.0
  Fe  Fe6  1  0.859  0.377  0.978  1.0
  Fe  Fe7  1  0.641  0.877  0.978  1.0
  S  S8  1  0.500  0.500  0.000  1.0
  S  S9  1  0.000  0.000  0.000  1.0
  S  S10  1  0.981  0.333  0.302  1.0
  S  S11  1  0.481  0.167  0.698  1.0
  S  S12  1  0.519  0.833  0.302  1.0
  S  S13  1  0.019  0.667  0.698  1.0
[/CIF]
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