The structure described by Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. Fe(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-33°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.225
_cell_length_b   6.225
_cell_length_c   6.225
_cell_angle_alpha   148.405
_cell_angle_beta   136.054
_cell_angle_gamma   55.126
_symmetry_Int_Tables_number   1
_cell_volume   87.147
_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  0.698  0.698  0.000  1.0
  Li  Li1  1  0.302  0.302  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.864  0.364  0.500  1.0
  S  S4  1  0.136  0.636  0.500  1.0
[/CIF]
.
The structure described by Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. Li(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing LiS4 trigonal pyramids. Fe(1) is bonded in a square co-planar geometry to four equivalent S(1) atoms. S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 0-33°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.225
_cell_length_b   6.225
_cell_length_c   6.225
_cell_angle_alpha   148.405
_cell_angle_beta   136.054
_cell_angle_gamma   55.126
_symmetry_Int_Tables_number   1
_cell_volume   87.147
_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  0.698  0.698  0.000  1.0
  Li  Li1  1  0.302  0.302  0.000  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.864  0.364  0.500  1.0
  S  S4  1  0.136  0.636  0.500  1.0
[/CIF]
.