The material described by Li2FeGeS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form LiS4 tetrahedra that share corners with four equivalent Li(2)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, and corners with four equivalent Ge(1)S4 tetrahedra. In the second Li site, Li(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, and corners with four equivalent Ge(1)S4 tetrahedra. Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form FeS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, and corners with four equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form GeS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, and corners with four equivalent Fe(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. In the second S site, S(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. In the third S site, S(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. In the fourth S site, S(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. is represented by the CIF card [CIF]
data_Li2FeGeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.649
_cell_length_b   6.283
_cell_length_c   10.022
_cell_angle_alpha   51.291
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.746
_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  0.668  0.392  0.126  1.0
  Li  Li1  1  0.332  0.392  0.626  1.0
  Li  Li2  1  0.843  0.126  0.890  1.0
  Li  Li3  1  0.157  0.126  0.390  1.0
  Fe  Fe4  1  0.324  0.878  0.137  1.0
  Fe  Fe5  1  0.676  0.878  0.637  1.0
  Ge  Ge6  1  0.820  0.628  0.385  1.0
  Ge  Ge7  1  0.180  0.628  0.885  1.0
  S  S8  1  0.855  0.753  0.872  1.0
  S  S9  1  0.145  0.753  0.372  1.0
  S  S10  1  0.655  0.978  0.149  1.0
  S  S11  1  0.345  0.978  0.649  1.0
  S  S12  1  0.810  0.259  0.393  1.0
  S  S13  1  0.190  0.259  0.893  1.0
  S  S14  1  0.321  0.525  0.124  1.0
  S  S15  1  0.679  0.525  0.624  1.0
[/CIF]
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The material described by Li2FeGeS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form LiS4 tetrahedra that share corners with four equivalent Li(2)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, and corners with four equivalent Ge(1)S4 tetrahedra. In the second Li site, Li(2) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form LiS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, and corners with four equivalent Ge(1)S4 tetrahedra. Fe(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form FeS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, and corners with four equivalent Ge(1)S4 tetrahedra. Ge(1) is bonded to one S(1), one S(2), one S(3), and one S(4) atom to form GeS4 tetrahedra that share corners with four equivalent Li(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, and corners with four equivalent Fe(1)S4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. In the second S site, S(2) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. In the third S site, S(3) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. In the fourth S site, S(4) is bonded to one Li(1), one Li(2), one Fe(1), and one Ge(1) atom to form corner-sharing SLi2FeGe tetrahedra. is represented by the CIF card [CIF]
data_Li2FeGeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.649
_cell_length_b   6.283
_cell_length_c   10.022
_cell_angle_alpha   51.291
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.746
_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  0.668  0.392  0.126  1.0
  Li  Li1  1  0.332  0.392  0.626  1.0
  Li  Li2  1  0.843  0.126  0.890  1.0
  Li  Li3  1  0.157  0.126  0.390  1.0
  Fe  Fe4  1  0.324  0.878  0.137  1.0
  Fe  Fe5  1  0.676  0.878  0.637  1.0
  Ge  Ge6  1  0.820  0.628  0.385  1.0
  Ge  Ge7  1  0.180  0.628  0.885  1.0
  S  S8  1  0.855  0.753  0.872  1.0
  S  S9  1  0.145  0.753  0.372  1.0
  S  S10  1  0.655  0.978  0.149  1.0
  S  S11  1  0.345  0.978  0.649  1.0
  S  S12  1  0.810  0.259  0.393  1.0
  S  S13  1  0.190  0.259  0.893  1.0
  S  S14  1  0.321  0.525  0.124  1.0
  S  S15  1  0.679  0.525  0.624  1.0
[/CIF]
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