The structure described by LiFeS2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing FeS5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and three equivalent Fe(1) atoms to form distorted SLi2Fe3 trigonal bipyramids that share corners with six equivalent S(2)Li3Fe2 square pyramids, corners with two equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids. 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 two equivalent S(2)Li3Fe2 square pyramids, corners with six equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.160
_cell_length_b   6.295
_cell_length_c   7.360
_cell_angle_alpha   68.432
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.409
_cell_formula_units_Z   4
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  0.898  0.662  0.618  1.0
  Li  Li1  1  0.602  0.162  0.618  1.0
  Li  Li2  1  0.398  0.838  0.382  1.0
  Li  Li3  1  0.102  0.338  0.382  1.0
  Fe  Fe4  1  0.336  0.657  0.889  1.0
  Fe  Fe5  1  0.164  0.157  0.889  1.0
  Fe  Fe6  1  0.836  0.843  0.111  1.0
  Fe  Fe7  1  0.664  0.343  0.111  1.0
  S  S8  1  0.693  0.700  0.894  1.0
  S  S9  1  0.807  0.200  0.894  1.0
  S  S10  1  0.237  0.002  0.662  1.0
  S  S11  1  0.263  0.502  0.662  1.0
  S  S12  1  0.737  0.498  0.338  1.0
  S  S13  1  0.763  0.998  0.338  1.0
  S  S14  1  0.193  0.800  0.106  1.0
  S  S15  1  0.307  0.300  0.106  1.0
[/CIF]
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The structure described by LiFeS2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(2) and three equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing FeS5 trigonal bipyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1) and three equivalent Fe(1) atoms to form distorted SLi2Fe3 trigonal bipyramids that share corners with six equivalent S(2)Li3Fe2 square pyramids, corners with two equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids. 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 two equivalent S(2)Li3Fe2 square pyramids, corners with six equivalent S(1)Li2Fe3 trigonal bipyramids, edges with three equivalent S(2)Li3Fe2 square pyramids, and edges with three equivalent S(1)Li2Fe3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.160
_cell_length_b   6.295
_cell_length_c   7.360
_cell_angle_alpha   68.432
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   265.409
_cell_formula_units_Z   4
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  0.898  0.662  0.618  1.0
  Li  Li1  1  0.602  0.162  0.618  1.0
  Li  Li2  1  0.398  0.838  0.382  1.0
  Li  Li3  1  0.102  0.338  0.382  1.0
  Fe  Fe4  1  0.336  0.657  0.889  1.0
  Fe  Fe5  1  0.164  0.157  0.889  1.0
  Fe  Fe6  1  0.836  0.843  0.111  1.0
  Fe  Fe7  1  0.664  0.343  0.111  1.0
  S  S8  1  0.693  0.700  0.894  1.0
  S  S9  1  0.807  0.200  0.894  1.0
  S  S10  1  0.237  0.002  0.662  1.0
  S  S11  1  0.263  0.502  0.662  1.0
  S  S12  1  0.737  0.498  0.338  1.0
  S  S13  1  0.763  0.998  0.338  1.0
  S  S14  1  0.193  0.800  0.106  1.0
  S  S15  1  0.307  0.300  0.106  1.0
[/CIF]
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