The material described by Li3FeS3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form edge-sharing SLi3Fe2 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.691
_cell_length_b   6.691
_cell_length_c   6.315
_cell_angle_alpha   83.522
_cell_angle_beta   83.522
_cell_angle_gamma   116.334
_symmetry_Int_Tables_number   1
_cell_volume   247.527
_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  0.585  0.585  0.658  1.0
  Li  Li1  1  0.174  0.826  0.500  1.0
  Li  Li2  1  0.826  0.174  0.500  1.0
  Li  Li3  1  0.749  0.251  0.000  1.0
  Li  Li4  1  0.251  0.749  0.000  1.0
  Li  Li5  1  0.415  0.415  0.342  1.0
  Fe  Fe6  1  0.825  0.825  0.135  1.0
  Fe  Fe7  1  0.175  0.175  0.865  1.0
  S  S8  1  0.883  0.883  0.769  1.0
  S  S9  1  0.832  0.509  0.262  1.0
  S  S10  1  0.509  0.832  0.262  1.0
  S  S11  1  0.168  0.491  0.738  1.0
  S  S12  1  0.491  0.168  0.738  1.0
  S  S13  1  0.117  0.117  0.231  1.0
[/CIF]
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The material described by Li3FeS3 crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one S(1) and two equivalent S(2) atoms. In the second Li site, Li(2) is bonded in a distorted square co-planar geometry to two equivalent S(1) and two equivalent S(2) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to four equivalent S(2) atoms. Fe(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form edge-sharing FeS4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form edge-sharing SLi3Fe2 trigonal bipyramids. In the second S site, S(2) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.691
_cell_length_b   6.691
_cell_length_c   6.315
_cell_angle_alpha   83.522
_cell_angle_beta   83.522
_cell_angle_gamma   116.334
_symmetry_Int_Tables_number   1
_cell_volume   247.527
_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  0.585  0.585  0.658  1.0
  Li  Li1  1  0.174  0.826  0.500  1.0
  Li  Li2  1  0.826  0.174  0.500  1.0
  Li  Li3  1  0.749  0.251  0.000  1.0
  Li  Li4  1  0.251  0.749  0.000  1.0
  Li  Li5  1  0.415  0.415  0.342  1.0
  Fe  Fe6  1  0.825  0.825  0.135  1.0
  Fe  Fe7  1  0.175  0.175  0.865  1.0
  S  S8  1  0.883  0.883  0.769  1.0
  S  S9  1  0.832  0.509  0.262  1.0
  S  S10  1  0.509  0.832  0.262  1.0
  S  S11  1  0.168  0.491  0.738  1.0
  S  S12  1  0.491  0.168  0.738  1.0
  S  S13  1  0.117  0.117  0.231  1.0
[/CIF]
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