The material structure described by Li14Fe2S9 crystallizes in the trigonal P-3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(3)S4 tetrahedra,  a cornercorner with one Fe(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, corners with nine equivalent Li(1)S4 tetrahedra,  an edgeedge with one Li(3)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with three equivalent Li(1)S4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Li(3)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra,  an edgeedge with one Li(3)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. In the third Li site, Li(3) is bonded to one S(3) and three equivalent S(1) atoms to form LiS4 tetrahedra that share  a cornercorner with one Li(3)S4 tetrahedra, corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Fe(1)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Li(3)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(3), four equivalent Li(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing SLi6Fe hexagonal pyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to six equivalent Li(1) and one Fe(1) atom. In the third S site, S(3) is bonded in a body-centered cubic geometry to two equivalent Li(3) and six equivalent Li(1) atoms. is represented by the CIF file [CIF]
data_Li14Fe2S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.067
_cell_length_b   7.067
_cell_length_c   9.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   426.430
_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  0.016  0.672  0.909  1.0
  Li  Li1  1  0.324  0.964  0.591  1.0
  Li  Li2  1  0.036  0.360  0.591  1.0
  Li  Li3  1  0.000  0.000  0.251  1.0
  Li  Li4  1  0.000  0.000  0.749  1.0
  Li  Li5  1  0.328  0.344  0.909  1.0
  Li  Li6  1  0.656  0.984  0.909  1.0
  Li  Li7  1  0.360  0.324  0.409  1.0
  Li  Li8  1  0.640  0.676  0.591  1.0
  Li  Li9  1  0.344  0.016  0.091  1.0
  Li  Li10  1  0.672  0.656  0.091  1.0
  Li  Li11  1  0.964  0.640  0.409  1.0
  Li  Li12  1  0.676  0.036  0.409  1.0
  Li  Li13  1  0.984  0.328  0.091  1.0
  Fe  Fe14  1  0.333  0.667  0.256  1.0
  Fe  Fe15  1  0.667  0.333  0.744  1.0
  S  S16  1  0.309  0.967  0.337  1.0
  S  S17  1  0.033  0.341  0.337  1.0
  S  S18  1  0.333  0.667  0.018  1.0
  S  S19  1  0.000  0.000  0.000  1.0
  S  S20  1  0.341  0.309  0.663  1.0
  S  S21  1  0.659  0.691  0.337  1.0
  S  S22  1  0.667  0.333  0.982  1.0
  S  S23  1  0.967  0.659  0.663  1.0
  S  S24  1  0.691  0.033  0.663  1.0
[/CIF]
.
The material structure described by Li14Fe2S9 crystallizes in the trigonal P-3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share  a cornercorner with one Li(3)S4 tetrahedra,  a cornercorner with one Fe(1)S4 tetrahedra, corners with four equivalent Li(2)S4 tetrahedra, corners with nine equivalent Li(1)S4 tetrahedra,  an edgeedge with one Li(3)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with three equivalent Li(1)S4 tetrahedra. In the second Li site, Li(2) is bonded to four equivalent S(1) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Li(3)S4 tetrahedra, corners with two equivalent Fe(1)S4 tetrahedra, corners with four equivalent Li(1)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra,  an edgeedge with one Li(3)S4 tetrahedra,  an edgeedge with one Fe(1)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. In the third Li site, Li(3) is bonded to one S(3) and three equivalent S(1) atoms to form LiS4 tetrahedra that share  a cornercorner with one Li(3)S4 tetrahedra, corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Fe(1)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. Fe(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted FeS4 tetrahedra that share corners with three equivalent Li(1)S4 tetrahedra, corners with three equivalent Li(3)S4 tetrahedra, corners with six equivalent Li(2)S4 tetrahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Li(2)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Li(1), one Li(3), four equivalent Li(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing SLi6Fe hexagonal pyramids. In the second S site, S(2) is bonded in a 7-coordinate geometry to six equivalent Li(1) and one Fe(1) atom. In the third S site, S(3) is bonded in a body-centered cubic geometry to two equivalent Li(3) and six equivalent Li(1) atoms. is represented by the CIF file [CIF]
data_Li14Fe2S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.067
_cell_length_b   7.067
_cell_length_c   9.860
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   426.430
_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  0.016  0.672  0.909  1.0
  Li  Li1  1  0.324  0.964  0.591  1.0
  Li  Li2  1  0.036  0.360  0.591  1.0
  Li  Li3  1  0.000  0.000  0.251  1.0
  Li  Li4  1  0.000  0.000  0.749  1.0
  Li  Li5  1  0.328  0.344  0.909  1.0
  Li  Li6  1  0.656  0.984  0.909  1.0
  Li  Li7  1  0.360  0.324  0.409  1.0
  Li  Li8  1  0.640  0.676  0.591  1.0
  Li  Li9  1  0.344  0.016  0.091  1.0
  Li  Li10  1  0.672  0.656  0.091  1.0
  Li  Li11  1  0.964  0.640  0.409  1.0
  Li  Li12  1  0.676  0.036  0.409  1.0
  Li  Li13  1  0.984  0.328  0.091  1.0
  Fe  Fe14  1  0.333  0.667  0.256  1.0
  Fe  Fe15  1  0.667  0.333  0.744  1.0
  S  S16  1  0.309  0.967  0.337  1.0
  S  S17  1  0.033  0.341  0.337  1.0
  S  S18  1  0.333  0.667  0.018  1.0
  S  S19  1  0.000  0.000  0.000  1.0
  S  S20  1  0.341  0.309  0.663  1.0
  S  S21  1  0.659  0.691  0.337  1.0
  S  S22  1  0.667  0.333  0.982  1.0
  S  S23  1  0.967  0.659  0.663  1.0
  S  S24  1  0.691  0.033  0.663  1.0
[/CIF]
.