The material structure described by Li2FeS2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with three equivalent Fe(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-58°. Fe(1) is bonded to six equivalent S(1) atoms to form distorted FeS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with six equivalent Fe(1)S6 octahedra, and edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent Li(1) and three 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   3.806
_cell_length_b   3.806
_cell_length_c   6.085
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.318
_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  0.667  0.333  0.641  1.0
  Li  Li1  1  0.333  0.667  0.359  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.667  0.333  0.224  1.0
  S  S4  1  0.333  0.667  0.776  1.0
[/CIF]
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The material structure described by Li2FeS2 crystallizes in the trigonal P-3m1 space group. Li(1) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with six equivalent Fe(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with three equivalent Fe(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-58°. Fe(1) is bonded to six equivalent S(1) atoms to form distorted FeS6 octahedra that share corners with twelve equivalent Li(1)S4 tetrahedra, edges with six equivalent Fe(1)S6 octahedra, and edges with six equivalent Li(1)S4 tetrahedra. S(1) is bonded in a 7-coordinate geometry to four equivalent Li(1) and three 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   3.806
_cell_length_b   3.806
_cell_length_c   6.085
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   76.318
_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  0.667  0.333  0.641  1.0
  Li  Li1  1  0.333  0.667  0.359  1.0
  Fe  Fe2  1  0.000  0.000  0.000  1.0
  S  S3  1  0.667  0.333  0.224  1.0
  S  S4  1  0.333  0.667  0.776  1.0
[/CIF]
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