The material structure described by Li6FeS4 crystallizes in the orthorhombic Imm2 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), two equivalent S(2), and two equivalent S(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. In the third Li site, Li(3) is bonded to one S(3) and three equivalent S(2) atoms to form corner-sharing LiS4 tetrahedra. Fe(1) is bonded in a distorted trigonal planar geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Fe(1) atom to form distorted edge-sharing SLi6Fe pentagonal bipyramids. In the second S site, S(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), three equivalent Li(2), three equivalent Li(3), and one Fe(1) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to two equivalent Li(3), four equivalent Li(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.331
_cell_length_b   7.331
_cell_length_c   7.331
_cell_angle_alpha   150.677
_cell_angle_beta   122.905
_cell_angle_gamma   65.473
_symmetry_Int_Tables_number   1
_cell_volume   160.342
_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  0.426  0.123  0.303  1.0
  Li  Li1  1  0.835  0.369  0.466  1.0
  Li  Li2  1  0.381  0.306  0.074  1.0
  Li  Li3  1  0.768  0.694  0.074  1.0
  Li  Li4  1  0.097  0.631  0.466  1.0
  Li  Li5  1  0.179  0.877  0.303  1.0
  Fe  Fe6  1  0.707  0.000  0.707  1.0
  S  S7  1  0.031  0.000  0.031  1.0
  S  S8  1  0.517  0.760  0.757  1.0
  S  S9  1  0.997  0.240  0.757  1.0
  S  S10  1  0.544  0.500  0.044  1.0
[/CIF]
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The material structure described by Li6FeS4 crystallizes in the orthorhombic Imm2 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), two equivalent S(2), and two equivalent S(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to two equivalent S(1) and three equivalent S(2) atoms. In the third Li site, Li(3) is bonded to one S(3) and three equivalent S(2) atoms to form corner-sharing LiS4 tetrahedra. Fe(1) is bonded in a distorted trigonal planar geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Li(1), four equivalent Li(2), and one Fe(1) atom to form distorted edge-sharing SLi6Fe pentagonal bipyramids. In the second S site, S(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), three equivalent Li(2), three equivalent Li(3), and one Fe(1) atom. In the third S site, S(3) is bonded in a distorted see-saw-like geometry to two equivalent Li(3), four equivalent Li(1), and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Li6FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.331
_cell_length_b   7.331
_cell_length_c   7.331
_cell_angle_alpha   150.677
_cell_angle_beta   122.905
_cell_angle_gamma   65.473
_symmetry_Int_Tables_number   1
_cell_volume   160.342
_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  0.426  0.123  0.303  1.0
  Li  Li1  1  0.835  0.369  0.466  1.0
  Li  Li2  1  0.381  0.306  0.074  1.0
  Li  Li3  1  0.768  0.694  0.074  1.0
  Li  Li4  1  0.097  0.631  0.466  1.0
  Li  Li5  1  0.179  0.877  0.303  1.0
  Fe  Fe6  1  0.707  0.000  0.707  1.0
  S  S7  1  0.031  0.000  0.031  1.0
  S  S8  1  0.517  0.760  0.757  1.0
  S  S9  1  0.997  0.240  0.757  1.0
  S  S10  1  0.544  0.500  0.044  1.0
[/CIF]
.