The material described by Li3Fe2S4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with four equivalent Fe(1)S4 tetrahedra, edges with two equivalent Li(2)S6 octahedra, and edges with four equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Fe(1)S4 tetrahedra, edges with two equivalent Li(2)S6 octahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SLi4Fe2 pentagonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   7.241
_cell_length_c   6.231
_cell_angle_alpha   89.871
_cell_angle_beta   89.871
_cell_angle_gamma   75.757
_symmetry_Int_Tables_number   1
_cell_volume   316.605
_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  0.245  0.992  0.036  1.0
  Li  Li1  1  0.992  0.245  0.536  1.0
  Li  Li2  1  0.606  0.394  0.250  1.0
  Li  Li3  1  0.394  0.606  0.750  1.0
  Li  Li4  1  0.008  0.755  0.464  1.0
  Li  Li5  1  0.755  0.008  0.964  1.0
  Fe  Fe6  1  0.574  0.834  0.408  1.0
  Fe  Fe7  1  0.834  0.574  0.908  1.0
  Fe  Fe8  1  0.166  0.426  0.092  1.0
  Fe  Fe9  1  0.426  0.166  0.592  1.0
  S  S10  1  0.556  0.747  0.057  1.0
  S  S11  1  0.747  0.556  0.557  1.0
  S  S12  1  0.938  0.266  0.023  1.0
  S  S13  1  0.266  0.938  0.523  1.0
  S  S14  1  0.734  0.062  0.477  1.0
  S  S15  1  0.062  0.734  0.977  1.0
  S  S16  1  0.253  0.444  0.443  1.0
  S  S17  1  0.444  0.253  0.943  1.0
[/CIF]
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The material described by Li3Fe2S4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted LiS6 octahedra that share corners with four equivalent Fe(1)S4 tetrahedra, edges with two equivalent Li(2)S6 octahedra, and edges with four equivalent Fe(1)S4 tetrahedra. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form FeS4 tetrahedra that share corners with two equivalent Li(2)S6 octahedra, corners with two equivalent Fe(1)S4 tetrahedra, edges with two equivalent Li(2)S6 octahedra, and  an edgeedge with one Fe(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 28-66°. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing SLi4Fe2 pentagonal pyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(FeS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.241
_cell_length_b   7.241
_cell_length_c   6.231
_cell_angle_alpha   89.871
_cell_angle_beta   89.871
_cell_angle_gamma   75.757
_symmetry_Int_Tables_number   1
_cell_volume   316.605
_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  0.245  0.992  0.036  1.0
  Li  Li1  1  0.992  0.245  0.536  1.0
  Li  Li2  1  0.606  0.394  0.250  1.0
  Li  Li3  1  0.394  0.606  0.750  1.0
  Li  Li4  1  0.008  0.755  0.464  1.0
  Li  Li5  1  0.755  0.008  0.964  1.0
  Fe  Fe6  1  0.574  0.834  0.408  1.0
  Fe  Fe7  1  0.834  0.574  0.908  1.0
  Fe  Fe8  1  0.166  0.426  0.092  1.0
  Fe  Fe9  1  0.426  0.166  0.592  1.0
  S  S10  1  0.556  0.747  0.057  1.0
  S  S11  1  0.747  0.556  0.557  1.0
  S  S12  1  0.938  0.266  0.023  1.0
  S  S13  1  0.266  0.938  0.523  1.0
  S  S14  1  0.734  0.062  0.477  1.0
  S  S15  1  0.062  0.734  0.977  1.0
  S  S16  1  0.253  0.444  0.443  1.0
  S  S17  1  0.444  0.253  0.943  1.0
[/CIF]
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