The material described by Li2FeS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Fe(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   6.713
_cell_length_c   8.119
_cell_angle_alpha   87.173
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.449
_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  0.356  0.885  0.729  1.0
  Li  Li1  1  0.144  0.885  0.229  1.0
  Li  Li2  1  0.010  0.531  0.819  1.0
  Li  Li3  1  0.490  0.531  0.319  1.0
  Li  Li4  1  0.510  0.469  0.681  1.0
  Li  Li5  1  0.990  0.469  0.181  1.0
  Li  Li6  1  0.856  0.115  0.771  1.0
  Li  Li7  1  0.644  0.115  0.271  1.0
  Fe  Fe8  1  0.618  0.651  0.992  1.0
  Fe  Fe9  1  0.882  0.651  0.492  1.0
  Fe  Fe10  1  0.118  0.349  0.508  1.0
  Fe  Fe11  1  0.382  0.349  0.008  1.0
  S  S12  1  0.733  0.776  0.734  1.0
  S  S13  1  0.767  0.776  0.234  1.0
  S  S14  1  0.261  0.688  0.998  1.0
  S  S15  1  0.239  0.688  0.498  1.0
  S  S16  1  0.761  0.312  0.502  1.0
  S  S17  1  0.739  0.312  0.002  1.0
  S  S18  1  0.233  0.224  0.766  1.0
  S  S19  1  0.267  0.224  0.266  1.0
[/CIF]
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The material described by Li2FeS2 is Hazelwoodite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted corner-sharing LiS4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. Fe(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.383
_cell_length_b   6.713
_cell_length_c   8.119
_cell_angle_alpha   87.173
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   347.449
_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  0.356  0.885  0.729  1.0
  Li  Li1  1  0.144  0.885  0.229  1.0
  Li  Li2  1  0.010  0.531  0.819  1.0
  Li  Li3  1  0.490  0.531  0.319  1.0
  Li  Li4  1  0.510  0.469  0.681  1.0
  Li  Li5  1  0.990  0.469  0.181  1.0
  Li  Li6  1  0.856  0.115  0.771  1.0
  Li  Li7  1  0.644  0.115  0.271  1.0
  Fe  Fe8  1  0.618  0.651  0.992  1.0
  Fe  Fe9  1  0.882  0.651  0.492  1.0
  Fe  Fe10  1  0.118  0.349  0.508  1.0
  Fe  Fe11  1  0.382  0.349  0.008  1.0
  S  S12  1  0.733  0.776  0.734  1.0
  S  S13  1  0.767  0.776  0.234  1.0
  S  S14  1  0.261  0.688  0.998  1.0
  S  S15  1  0.239  0.688  0.498  1.0
  S  S16  1  0.761  0.312  0.502  1.0
  S  S17  1  0.739  0.312  0.002  1.0
  S  S18  1  0.233  0.224  0.766  1.0
  S  S19  1  0.267  0.224  0.266  1.0
[/CIF]
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