The material structure described by Li10Fe4S9 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Li(2)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, corners with six equivalent Li(1)S4 tetrahedra,  an edgeedge with one Li(2)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(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, edges with two equivalent Li(2)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form FeS4 tetrahedra that share corners with two equivalent Li(2)S4 tetrahedra, corners with five equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form distorted SLi4Fe2 octahedra that share corners with two equivalent S(1)Li4Fe2 octahedra, corners with two equivalent S(2)Li6Fe pentagonal bipyramids, corners with two equivalent S(3)Fe4 tetrahedra, edges with two equivalent S(1)Li4Fe2 octahedra, and edges with four equivalent S(2)Li6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the second S site, S(2) is bonded to two equivalent Li(2), four equivalent Li(1), and one Fe(1) atom to form distorted SLi6Fe pentagonal bipyramids that share corners with two equivalent S(1)Li4Fe2 octahedra,  a cornercorner with one S(3)Fe4 tetrahedra, edges with four equivalent S(1)Li4Fe2 octahedra, and edges with five equivalent S(2)Li6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the third S site, S(3) is bonded to four equivalent Fe(1) atoms to form SFe4 tetrahedra that share corners with eight equivalent S(1)Li4Fe2 octahedra and corners with four equivalent S(2)Li6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°. is represented by the CIF file [CIF]
data_Li10Fe4S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.749
_cell_length_b   11.749
_cell_length_c   5.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.477
_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  0.150  0.316  0.215  1.0
  Li  Li1  1  0.850  0.316  0.215  1.0
  Li  Li2  1  0.816  0.350  0.715  1.0
  Li  Li3  1  0.184  0.350  0.715  1.0
  Li  Li4  1  0.000  0.500  0.175  1.0
  Li  Li5  1  0.000  0.500  0.675  1.0
  Li  Li6  1  0.816  0.650  0.715  1.0
  Li  Li7  1  0.184  0.650  0.715  1.0
  Li  Li8  1  0.850  0.684  0.215  1.0
  Li  Li9  1  0.150  0.684  0.215  1.0
  Li  Li10  1  0.350  0.816  0.285  1.0
  Li  Li11  1  0.650  0.816  0.285  1.0
  Li  Li12  1  0.316  0.850  0.785  1.0
  Li  Li13  1  0.684  0.850  0.785  1.0
  Li  Li14  1  0.500  0.000  0.825  1.0
  Li  Li15  1  0.500  0.000  0.325  1.0
  Li  Li16  1  0.684  0.150  0.785  1.0
  Li  Li17  1  0.316  0.150  0.785  1.0
  Li  Li18  1  0.350  0.184  0.285  1.0
  Li  Li19  1  0.650  0.184  0.285  1.0
  Fe  Fe20  1  0.500  0.347  0.769  1.0
  Fe  Fe21  1  0.653  0.500  0.231  1.0
  Fe  Fe22  1  0.347  0.500  0.231  1.0
  Fe  Fe23  1  0.500  0.653  0.769  1.0
  Fe  Fe24  1  0.000  0.847  0.731  1.0
  Fe  Fe25  1  0.847  0.000  0.269  1.0
  Fe  Fe26  1  0.153  0.000  0.269  1.0
  Fe  Fe27  1  0.000  0.153  0.731  1.0
  S  S28  1  0.335  0.335  0.000  1.0
  S  S29  1  0.665  0.335  0.000  1.0
  S  S30  1  0.000  0.334  0.928  1.0
  S  S31  1  0.500  0.500  0.500  1.0
  S  S32  1  0.834  0.500  0.428  1.0
  S  S33  1  0.166  0.500  0.428  1.0
  S  S34  1  0.000  0.666  0.928  1.0
  S  S35  1  0.335  0.665  0.000  1.0
  S  S36  1  0.665  0.665  0.000  1.0
  S  S37  1  0.835  0.835  0.500  1.0
  S  S38  1  0.165  0.835  0.500  1.0
  S  S39  1  0.500  0.834  0.572  1.0
  S  S40  1  0.666  0.000  0.072  1.0
  S  S41  1  0.000  0.000  0.000  1.0
  S  S42  1  0.334  0.000  0.072  1.0
  S  S43  1  0.500  0.166  0.572  1.0
  S  S44  1  0.835  0.165  0.500  1.0
  S  S45  1  0.165  0.165  0.500  1.0
[/CIF]
.
The material structure described by Li10Fe4S9 crystallizes in the tetragonal P4_2/nmc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with two equivalent Li(2)S4 tetrahedra, corners with four equivalent Fe(1)S4 tetrahedra, corners with six equivalent Li(1)S4 tetrahedra,  an edgeedge with one Li(2)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(2) atoms to form LiS4 tetrahedra that share corners with four equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, edges with two equivalent Li(2)S4 tetrahedra, and edges with four equivalent Li(1)S4 tetrahedra. Fe(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form FeS4 tetrahedra that share corners with two equivalent Li(2)S4 tetrahedra, corners with five equivalent Fe(1)S4 tetrahedra, corners with eight equivalent Li(1)S4 tetrahedra, and edges with two equivalent Li(1)S4 tetrahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Li(1) and two equivalent Fe(1) atoms to form distorted SLi4Fe2 octahedra that share corners with two equivalent S(1)Li4Fe2 octahedra, corners with two equivalent S(2)Li6Fe pentagonal bipyramids, corners with two equivalent S(3)Fe4 tetrahedra, edges with two equivalent S(1)Li4Fe2 octahedra, and edges with four equivalent S(2)Li6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the second S site, S(2) is bonded to two equivalent Li(2), four equivalent Li(1), and one Fe(1) atom to form distorted SLi6Fe pentagonal bipyramids that share corners with two equivalent S(1)Li4Fe2 octahedra,  a cornercorner with one S(3)Fe4 tetrahedra, edges with four equivalent S(1)Li4Fe2 octahedra, and edges with five equivalent S(2)Li6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the third S site, S(3) is bonded to four equivalent Fe(1) atoms to form SFe4 tetrahedra that share corners with eight equivalent S(1)Li4Fe2 octahedra and corners with four equivalent S(2)Li6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°. is represented by the CIF file [CIF]
data_Li10Fe4S9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.749
_cell_length_b   11.749
_cell_length_c   5.719
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   789.477
_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  0.150  0.316  0.215  1.0
  Li  Li1  1  0.850  0.316  0.215  1.0
  Li  Li2  1  0.816  0.350  0.715  1.0
  Li  Li3  1  0.184  0.350  0.715  1.0
  Li  Li4  1  0.000  0.500  0.175  1.0
  Li  Li5  1  0.000  0.500  0.675  1.0
  Li  Li6  1  0.816  0.650  0.715  1.0
  Li  Li7  1  0.184  0.650  0.715  1.0
  Li  Li8  1  0.850  0.684  0.215  1.0
  Li  Li9  1  0.150  0.684  0.215  1.0
  Li  Li10  1  0.350  0.816  0.285  1.0
  Li  Li11  1  0.650  0.816  0.285  1.0
  Li  Li12  1  0.316  0.850  0.785  1.0
  Li  Li13  1  0.684  0.850  0.785  1.0
  Li  Li14  1  0.500  0.000  0.825  1.0
  Li  Li15  1  0.500  0.000  0.325  1.0
  Li  Li16  1  0.684  0.150  0.785  1.0
  Li  Li17  1  0.316  0.150  0.785  1.0
  Li  Li18  1  0.350  0.184  0.285  1.0
  Li  Li19  1  0.650  0.184  0.285  1.0
  Fe  Fe20  1  0.500  0.347  0.769  1.0
  Fe  Fe21  1  0.653  0.500  0.231  1.0
  Fe  Fe22  1  0.347  0.500  0.231  1.0
  Fe  Fe23  1  0.500  0.653  0.769  1.0
  Fe  Fe24  1  0.000  0.847  0.731  1.0
  Fe  Fe25  1  0.847  0.000  0.269  1.0
  Fe  Fe26  1  0.153  0.000  0.269  1.0
  Fe  Fe27  1  0.000  0.153  0.731  1.0
  S  S28  1  0.335  0.335  0.000  1.0
  S  S29  1  0.665  0.335  0.000  1.0
  S  S30  1  0.000  0.334  0.928  1.0
  S  S31  1  0.500  0.500  0.500  1.0
  S  S32  1  0.834  0.500  0.428  1.0
  S  S33  1  0.166  0.500  0.428  1.0
  S  S34  1  0.000  0.666  0.928  1.0
  S  S35  1  0.335  0.665  0.000  1.0
  S  S36  1  0.665  0.665  0.000  1.0
  S  S37  1  0.835  0.835  0.500  1.0
  S  S38  1  0.165  0.835  0.500  1.0
  S  S39  1  0.500  0.834  0.572  1.0
  S  S40  1  0.666  0.000  0.072  1.0
  S  S41  1  0.000  0.000  0.000  1.0
  S  S42  1  0.334  0.000  0.072  1.0
  S  S43  1  0.500  0.166  0.572  1.0
  S  S44  1  0.835  0.165  0.500  1.0
  S  S45  1  0.165  0.165  0.500  1.0
[/CIF]
.