The compound described by Li10Si(PSe6)2 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 Se(1), one Se(4), one Se(5), and one Se(6) atom. In the second Li site, Li(2) is bonded to two equivalent Se(1), two equivalent Se(3), and two equivalent Se(5) atoms to form LiSe6 octahedra that share corners with two equivalent P(2)Se4 tetrahedra and edges with two equivalent P(1)Se4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent Se(2), two equivalent Se(4), and two equivalent Se(6) atoms to form distorted LiSe6 octahedra that share corners with two equivalent P(2)Se4 tetrahedra and edges with two equivalent Si(1)Se4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(6) atom. Si(1) is bonded to two equivalent Se(4) and two equivalent Se(6) atoms to form SiSe4 tetrahedra that share edges with two equivalent Li(3)Se6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Se(3) and two equivalent Se(5) atoms to form PSe4 tetrahedra that share edges with two equivalent Li(2)Se6 octahedra. In the second P site, P(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form PSe4 tetrahedra that share corners with two equivalent Li(2)Se6 octahedra and corners with two equivalent Li(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are six inequivalent Se sites. In the first Se site, Se(3) is bonded to one Li(2), two equivalent Li(4), and one P(1) atom to form a mixture of corner and edge-sharing SeLi3P trigonal pyramids. In the second Se site, Se(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 Se site, Se(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 Se site, Se(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 Se site, Se(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 Se site, Se(2) is bonded to one Li(3), two equivalent Li(4), and one P(2) atom to form distorted corner-sharing SeLi3P trigonal pyramids. is represented by the CIF file [CIF]
data_Li10Si(PSe6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.264
_cell_length_b   9.264
_cell_length_c   13.310
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1142.141
_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  0.232  0.274  0.295  1.0
  Li  Li1  1  0.768  0.726  0.295  1.0
  Li  Li2  1  0.274  0.768  0.795  1.0
  Li  Li3  1  0.726  0.232  0.795  1.0
  Li  Li4  1  0.232  0.726  0.295  1.0
  Li  Li5  1  0.768  0.274  0.295  1.0
  Li  Li6  1  0.274  0.232  0.795  1.0
  Li  Li7  1  0.726  0.768  0.795  1.0
  Li  Li8  1  0.000  0.000  0.942  1.0
  Li  Li9  1  0.000  0.000  0.442  1.0
  Li  Li10  1  0.500  0.500  0.547  1.0
  Li  Li11  1  0.500  0.500  0.047  1.0
  Li  Li12  1  0.260  0.727  0.035  1.0
  Li  Li13  1  0.740  0.273  0.035  1.0
  Li  Li14  1  0.273  0.260  0.535  1.0
  Li  Li15  1  0.727  0.740  0.535  1.0
  Li  Li16  1  0.273  0.740  0.535  1.0
  Li  Li17  1  0.727  0.260  0.535  1.0
  Li  Li18  1  0.260  0.273  0.035  1.0
  Li  Li19  1  0.740  0.727  0.035  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
  Se  Se26  1  0.000  0.700  0.409  1.0
  Se  Se27  1  0.000  0.300  0.409  1.0
  Se  Se28  1  0.300  0.000  0.909  1.0
  Se  Se29  1  0.700  0.000  0.909  1.0
  Se  Se30  1  0.500  0.194  0.102  1.0
  Se  Se31  1  0.500  0.806  0.102  1.0
  Se  Se32  1  0.194  0.500  0.602  1.0
  Se  Se33  1  0.806  0.500  0.602  1.0
  Se  Se34  1  0.000  0.797  0.093  1.0
  Se  Se35  1  0.000  0.203  0.093  1.0
  Se  Se36  1  0.203  0.000  0.593  1.0
  Se  Se37  1  0.797  0.000  0.593  1.0
  Se  Se38  1  0.500  0.293  0.400  1.0
  Se  Se39  1  0.500  0.707  0.400  1.0
  Se  Se40  1  0.293  0.500  0.900  1.0
  Se  Se41  1  0.707  0.500  0.900  1.0
  Se  Se42  1  0.000  0.198  0.779  1.0
  Se  Se43  1  0.000  0.802  0.779  1.0
  Se  Se44  1  0.802  0.000  0.279  1.0
  Se  Se45  1  0.198  0.000  0.279  1.0
  Se  Se46  1  0.500  0.702  0.701  1.0
  Se  Se47  1  0.500  0.298  0.701  1.0
  Se  Se48  1  0.702  0.500  0.201  1.0
  Se  Se49  1  0.298  0.500  0.201  1.0
[/CIF]
.
The compound described by Li10Si(PSe6)2 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 Se(1), one Se(4), one Se(5), and one Se(6) atom. In the second Li site, Li(2) is bonded to two equivalent Se(1), two equivalent Se(3), and two equivalent Se(5) atoms to form LiSe6 octahedra that share corners with two equivalent P(2)Se4 tetrahedra and edges with two equivalent P(1)Se4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent Se(2), two equivalent Se(4), and two equivalent Se(6) atoms to form distorted LiSe6 octahedra that share corners with two equivalent P(2)Se4 tetrahedra and edges with two equivalent Si(1)Se4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one Se(1), one Se(2), one Se(3), one Se(4), and one Se(6) atom. Si(1) is bonded to two equivalent Se(4) and two equivalent Se(6) atoms to form SiSe4 tetrahedra that share edges with two equivalent Li(3)Se6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to two equivalent Se(3) and two equivalent Se(5) atoms to form PSe4 tetrahedra that share edges with two equivalent Li(2)Se6 octahedra. In the second P site, P(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form PSe4 tetrahedra that share corners with two equivalent Li(2)Se6 octahedra and corners with two equivalent Li(3)Se6 octahedra. The corner-sharing octahedral tilt angles range from 43-50°. There are six inequivalent Se sites. In the first Se site, Se(3) is bonded to one Li(2), two equivalent Li(4), and one P(1) atom to form a mixture of corner and edge-sharing SeLi3P trigonal pyramids. In the second Se site, Se(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 Se site, Se(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 Se site, Se(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 Se site, Se(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 Se site, Se(2) is bonded to one Li(3), two equivalent Li(4), and one P(2) atom to form distorted corner-sharing SeLi3P trigonal pyramids. is represented by the CIF file [CIF]
data_Li10Si(PSe6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.264
_cell_length_b   9.264
_cell_length_c   13.310
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1142.141
_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  0.232  0.274  0.295  1.0
  Li  Li1  1  0.768  0.726  0.295  1.0
  Li  Li2  1  0.274  0.768  0.795  1.0
  Li  Li3  1  0.726  0.232  0.795  1.0
  Li  Li4  1  0.232  0.726  0.295  1.0
  Li  Li5  1  0.768  0.274  0.295  1.0
  Li  Li6  1  0.274  0.232  0.795  1.0
  Li  Li7  1  0.726  0.768  0.795  1.0
  Li  Li8  1  0.000  0.000  0.942  1.0
  Li  Li9  1  0.000  0.000  0.442  1.0
  Li  Li10  1  0.500  0.500  0.547  1.0
  Li  Li11  1  0.500  0.500  0.047  1.0
  Li  Li12  1  0.260  0.727  0.035  1.0
  Li  Li13  1  0.740  0.273  0.035  1.0
  Li  Li14  1  0.273  0.260  0.535  1.0
  Li  Li15  1  0.727  0.740  0.535  1.0
  Li  Li16  1  0.273  0.740  0.535  1.0
  Li  Li17  1  0.727  0.260  0.535  1.0
  Li  Li18  1  0.260  0.273  0.035  1.0
  Li  Li19  1  0.740  0.727  0.035  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
  Se  Se26  1  0.000  0.700  0.409  1.0
  Se  Se27  1  0.000  0.300  0.409  1.0
  Se  Se28  1  0.300  0.000  0.909  1.0
  Se  Se29  1  0.700  0.000  0.909  1.0
  Se  Se30  1  0.500  0.194  0.102  1.0
  Se  Se31  1  0.500  0.806  0.102  1.0
  Se  Se32  1  0.194  0.500  0.602  1.0
  Se  Se33  1  0.806  0.500  0.602  1.0
  Se  Se34  1  0.000  0.797  0.093  1.0
  Se  Se35  1  0.000  0.203  0.093  1.0
  Se  Se36  1  0.203  0.000  0.593  1.0
  Se  Se37  1  0.797  0.000  0.593  1.0
  Se  Se38  1  0.500  0.293  0.400  1.0
  Se  Se39  1  0.500  0.707  0.400  1.0
  Se  Se40  1  0.293  0.500  0.900  1.0
  Se  Se41  1  0.707  0.500  0.900  1.0
  Se  Se42  1  0.000  0.198  0.779  1.0
  Se  Se43  1  0.000  0.802  0.779  1.0
  Se  Se44  1  0.802  0.000  0.279  1.0
  Se  Se45  1  0.198  0.000  0.279  1.0
  Se  Se46  1  0.500  0.702  0.701  1.0
  Se  Se47  1  0.500  0.298  0.701  1.0
  Se  Se48  1  0.702  0.500  0.201  1.0
  Se  Se49  1  0.298  0.500  0.201  1.0
[/CIF]
.