The material structure described by Li10SiP2S12 crystallizes in the tetragonal P4_2mc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(4), one S(5), and one S(6) atom. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(5) atoms to form LiS6 octahedra that share corners with two equivalent P(2)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms to form distorted LiS6 octahedra that share corners with two equivalent P(2)S4 tetrahedra and edges with two equivalent Si(1)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), one S(4), and one S(6) atom. Si(1) is bonded to two equivalent S(4) and two equivalent S(6) atoms to form SiS4 tetrahedra that share edges with two equivalent Li(3)S6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent S(3) and two equivalent S(5) atoms to form PS4 tetrahedra that share edges with two equivalent Li(2)S6 octahedra. In the second P site, P(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with two equivalent Li(2)S6 octahedra and corners with two equivalent Li(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. There are six inequivalent S sites. In the first S site, S(3) is bonded to one Li(2), two equivalent Li(4), and one P(1) atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids. In the second S site, S(4) is bonded in a distorted hexagonal planar geometry to one Li(3), two equivalent Li(1), two equivalent Li(4), and one Si(1) atom. In the third S site, S(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the fourth S site, S(6) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(4), and one Si(1) atom. In the fifth S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(4), and one P(2) atom. In the sixth S site, S(2) is bonded to one Li(3), two equivalent Li(4), and one P(2) atom to form distorted corner-sharing SLi3P trigonal pyramids. is represented by the CIF card [CIF]
data_Li10Si(PS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.771
_cell_length_b   8.771
_cell_length_c   12.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   970.762
_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  0.231  0.273  0.295  1.0
  Li  Li1  1  0.769  0.727  0.295  1.0
  Li  Li2  1  0.273  0.769  0.795  1.0
  Li  Li3  1  0.727  0.231  0.795  1.0
  Li  Li4  1  0.231  0.727  0.295  1.0
  Li  Li5  1  0.769  0.273  0.295  1.0
  Li  Li6  1  0.273  0.231  0.795  1.0
  Li  Li7  1  0.727  0.769  0.795  1.0
  Li  Li8  1  0.000  0.000  0.939  1.0
  Li  Li9  1  0.000  0.000  0.439  1.0
  Li  Li10  1  0.500  0.500  0.548  1.0
  Li  Li11  1  0.500  0.500  0.048  1.0
  Li  Li12  1  0.257  0.725  0.036  1.0
  Li  Li13  1  0.743  0.275  0.036  1.0
  Li  Li14  1  0.275  0.257  0.536  1.0
  Li  Li15  1  0.725  0.743  0.536  1.0
  Li  Li16  1  0.275  0.743  0.536  1.0
  Li  Li17  1  0.725  0.257  0.536  1.0
  Li  Li18  1  0.257  0.275  0.036  1.0
  Li  Li19  1  0.743  0.725  0.036  1.0
  Si  Si20  1  0.500  0.500  0.801  1.0
  Si  Si21  1  0.500  0.500  0.301  1.0
  P  P22  1  0.000  0.000  0.686  1.0
  P  P23  1  0.000  0.000  0.186  1.0
  P  P24  1  0.000  0.500  0.504  1.0
  P  P25  1  0.500  0.000  0.004  1.0
  S  S26  1  0.000  0.695  0.411  1.0
  S  S27  1  0.000  0.305  0.411  1.0
  S  S28  1  0.305  0.000  0.911  1.0
  S  S29  1  0.695  0.000  0.911  1.0
  S  S30  1  0.500  0.190  0.097  1.0
  S  S31  1  0.500  0.810  0.097  1.0
  S  S32  1  0.190  0.500  0.597  1.0
  S  S33  1  0.810  0.500  0.597  1.0
  S  S34  1  0.000  0.804  0.094  1.0
  S  S35  1  0.000  0.196  0.094  1.0
  S  S36  1  0.196  0.000  0.594  1.0
  S  S37  1  0.804  0.000  0.594  1.0
  S  S38  1  0.500  0.299  0.400  1.0
  S  S39  1  0.500  0.701  0.400  1.0
  S  S40  1  0.299  0.500  0.900  1.0
  S  S41  1  0.701  0.500  0.900  1.0
  S  S42  1  0.000  0.193  0.777  1.0
  S  S43  1  0.000  0.807  0.777  1.0
  S  S44  1  0.807  0.000  0.277  1.0
  S  S45  1  0.193  0.000  0.277  1.0
  S  S46  1  0.500  0.699  0.702  1.0
  S  S47  1  0.500  0.301  0.702  1.0
  S  S48  1  0.699  0.500  0.202  1.0
  S  S49  1  0.301  0.500  0.202  1.0
[/CIF]
.
The material structure described by Li10SiP2S12 crystallizes in the tetragonal P4_2mc space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one S(1), one S(4), one S(5), and one S(6) atom. In the second Li site, Li(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(5) atoms to form LiS6 octahedra that share corners with two equivalent P(2)S4 tetrahedra and edges with two equivalent P(1)S4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent S(2), two equivalent S(4), and two equivalent S(6) atoms to form distorted LiS6 octahedra that share corners with two equivalent P(2)S4 tetrahedra and edges with two equivalent Si(1)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one S(1), one S(2), one S(3), one S(4), and one S(6) atom. Si(1) is bonded to two equivalent S(4) and two equivalent S(6) atoms to form SiS4 tetrahedra that share edges with two equivalent Li(3)S6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent S(3) and two equivalent S(5) atoms to form PS4 tetrahedra that share edges with two equivalent Li(2)S6 octahedra. In the second P site, P(2) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form PS4 tetrahedra that share corners with two equivalent Li(2)S6 octahedra and corners with two equivalent Li(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. There are six inequivalent S sites. In the first S site, S(3) is bonded to one Li(2), two equivalent Li(4), and one P(1) atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids. In the second S site, S(4) is bonded in a distorted hexagonal planar geometry to one Li(3), two equivalent Li(1), two equivalent Li(4), and one Si(1) atom. In the third S site, S(5) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one P(1) atom. In the fourth S site, S(6) is bonded in a 6-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(4), and one Si(1) atom. In the fifth S site, S(1) is bonded in a 6-coordinate geometry to one Li(2), two equivalent Li(1), two equivalent Li(4), and one P(2) atom. In the sixth S site, S(2) is bonded to one Li(3), two equivalent Li(4), and one P(2) atom to form distorted corner-sharing SLi3P trigonal pyramids. is represented by the CIF card [CIF]
data_Li10Si(PS6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.771
_cell_length_b   8.771
_cell_length_c   12.619
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   970.762
_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  0.231  0.273  0.295  1.0
  Li  Li1  1  0.769  0.727  0.295  1.0
  Li  Li2  1  0.273  0.769  0.795  1.0
  Li  Li3  1  0.727  0.231  0.795  1.0
  Li  Li4  1  0.231  0.727  0.295  1.0
  Li  Li5  1  0.769  0.273  0.295  1.0
  Li  Li6  1  0.273  0.231  0.795  1.0
  Li  Li7  1  0.727  0.769  0.795  1.0
  Li  Li8  1  0.000  0.000  0.939  1.0
  Li  Li9  1  0.000  0.000  0.439  1.0
  Li  Li10  1  0.500  0.500  0.548  1.0
  Li  Li11  1  0.500  0.500  0.048  1.0
  Li  Li12  1  0.257  0.725  0.036  1.0
  Li  Li13  1  0.743  0.275  0.036  1.0
  Li  Li14  1  0.275  0.257  0.536  1.0
  Li  Li15  1  0.725  0.743  0.536  1.0
  Li  Li16  1  0.275  0.743  0.536  1.0
  Li  Li17  1  0.725  0.257  0.536  1.0
  Li  Li18  1  0.257  0.275  0.036  1.0
  Li  Li19  1  0.743  0.725  0.036  1.0
  Si  Si20  1  0.500  0.500  0.801  1.0
  Si  Si21  1  0.500  0.500  0.301  1.0
  P  P22  1  0.000  0.000  0.686  1.0
  P  P23  1  0.000  0.000  0.186  1.0
  P  P24  1  0.000  0.500  0.504  1.0
  P  P25  1  0.500  0.000  0.004  1.0
  S  S26  1  0.000  0.695  0.411  1.0
  S  S27  1  0.000  0.305  0.411  1.0
  S  S28  1  0.305  0.000  0.911  1.0
  S  S29  1  0.695  0.000  0.911  1.0
  S  S30  1  0.500  0.190  0.097  1.0
  S  S31  1  0.500  0.810  0.097  1.0
  S  S32  1  0.190  0.500  0.597  1.0
  S  S33  1  0.810  0.500  0.597  1.0
  S  S34  1  0.000  0.804  0.094  1.0
  S  S35  1  0.000  0.196  0.094  1.0
  S  S36  1  0.196  0.000  0.594  1.0
  S  S37  1  0.804  0.000  0.594  1.0
  S  S38  1  0.500  0.299  0.400  1.0
  S  S39  1  0.500  0.701  0.400  1.0
  S  S40  1  0.299  0.500  0.900  1.0
  S  S41  1  0.701  0.500  0.900  1.0
  S  S42  1  0.000  0.193  0.777  1.0
  S  S43  1  0.000  0.807  0.777  1.0
  S  S44  1  0.807  0.000  0.277  1.0
  S  S45  1  0.193  0.000  0.277  1.0
  S  S46  1  0.500  0.699  0.702  1.0
  S  S47  1  0.500  0.301  0.702  1.0
  S  S48  1  0.699  0.500  0.202  1.0
  S  S49  1  0.301  0.500  0.202  1.0
[/CIF]
.