The structure described by Li2FeS2 is Hazelwoodite-derived structured and crystallizes in the tetragonal P4_2/mcm space group. Li(1) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, edges with two equivalent Li(1)S4 tetrahedra, and edges with two equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to four equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with eight equivalent Li(1)S4 tetrahedra, edges with two equivalent Fe(1)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. S(1) is bonded in a distorted hexagonal planar geometry to four equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.771
_cell_length_b   5.771
_cell_length_c   5.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.512
_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  0.000  0.500  0.750  1.0
  Li  Li1  1  0.500  0.000  0.750  1.0
  Li  Li2  1  0.000  0.500  0.250  1.0
  Li  Li3  1  0.500  0.000  0.250  1.0
  Fe  Fe4  1  0.500  0.500  0.250  1.0
  Fe  Fe5  1  0.500  0.500  0.750  1.0
  S  S6  1  0.728  0.272  0.500  1.0
  S  S7  1  0.272  0.272  0.000  1.0
  S  S8  1  0.728  0.728  0.000  1.0
  S  S9  1  0.272  0.728  0.500  1.0
[/CIF]
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The structure described by Li2FeS2 is Hazelwoodite-derived structured and crystallizes in the tetragonal P4_2/mcm space group. Li(1) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, edges with two equivalent Li(1)S4 tetrahedra, and edges with two equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to four equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with eight equivalent Li(1)S4 tetrahedra, edges with two equivalent Fe(1)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. S(1) is bonded in a distorted hexagonal planar geometry to four equivalent Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.771
_cell_length_b   5.771
_cell_length_c   5.691
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   189.512
_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  0.000  0.500  0.750  1.0
  Li  Li1  1  0.500  0.000  0.750  1.0
  Li  Li2  1  0.000  0.500  0.250  1.0
  Li  Li3  1  0.500  0.000  0.250  1.0
  Fe  Fe4  1  0.500  0.500  0.250  1.0
  Fe  Fe5  1  0.500  0.500  0.750  1.0
  S  S6  1  0.728  0.272  0.500  1.0
  S  S7  1  0.272  0.272  0.000  1.0
  S  S8  1  0.728  0.728  0.000  1.0
  S  S9  1  0.272  0.728  0.500  1.0
[/CIF]
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