The structure described by Li2FeS2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with six equivalent Li(2)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with three equivalent Li(2)S6 octahedra, and edges with three equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second Li site, Li(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S4 tetrahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with six equivalent Li(2)S6 octahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with six equivalent Li(2)S6 octahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with three equivalent Li(2)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), three equivalent Li(2), and three equivalent Fe(1) atoms to form distorted edge-sharing SLi4Fe3 pentagonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.886
_cell_length_b   3.886
_cell_length_c   6.214
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   81.285
_cell_formula_units_Z   1
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  0.347  1.0
  Li  Li1  1  0.667  0.333  0.032  1.0
  Fe  Fe2  1  0.333  0.667  0.625  1.0
  S  S3  1  0.000  0.000  0.748  1.0
  S  S4  1  0.333  0.667  0.249  1.0
[/CIF]
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The structure described by Li2FeS2 crystallizes in the trigonal P3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with six equivalent Li(2)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with three equivalent Li(2)S6 octahedra, and edges with three equivalent Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 16-52°. In the second Li site, Li(2) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form LiS6 octahedra that share corners with six equivalent Li(1)S4 tetrahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with six equivalent Li(2)S6 octahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with six equivalent Li(2)S6 octahedra, corners with six equivalent Fe(1)S4 tetrahedra, edges with three equivalent Li(2)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 19-59°. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), three equivalent Li(2), and three equivalent Fe(1) atoms to form distorted edge-sharing SLi4Fe3 pentagonal bipyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Li(1), three equivalent Li(2), and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.886
_cell_length_b   3.886
_cell_length_c   6.214
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   81.285
_cell_formula_units_Z   1
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  0.347  1.0
  Li  Li1  1  0.667  0.333  0.032  1.0
  Fe  Fe2  1  0.333  0.667  0.625  1.0
  S  S3  1  0.000  0.000  0.748  1.0
  S  S4  1  0.333  0.667  0.249  1.0
[/CIF]
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