The material structure described by Li8PSe6 crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one P(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Li(2) atoms. In the third Se site, Se(3) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Li(2) atoms. is represented by the CIF file [CIF]
data_Li8PSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.564
_cell_length_b   7.564
_cell_length_c   7.564
_cell_angle_alpha   120.788
_cell_angle_beta   120.788
_cell_angle_gamma   88.641
_symmetry_Int_Tables_number   1
_cell_volume   302.256
_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  0.686  0.999  0.656  1.0
  Li  Li1  1  0.343  0.031  0.344  1.0
  Li  Li2  1  0.015  0.377  0.971  1.0
  Li  Li3  1  0.623  0.593  0.638  1.0
  Li  Li4  1  0.955  0.985  0.362  1.0
  Li  Li5  1  0.001  0.657  0.687  1.0
  Li  Li6  1  0.969  0.314  0.313  1.0
  Li  Li7  1  0.407  0.045  0.029  1.0
  P  P8  1  0.500  0.500  0.000  1.0
  Se  Se9  1  0.388  0.647  0.271  1.0
  Se  Se10  1  0.883  0.612  0.258  1.0
  Se  Se11  1  0.353  0.625  0.742  1.0
  Se  Se12  1  0.375  0.117  0.729  1.0
  Se  Se13  1  0.000  0.000  0.000  1.0
  Se  Se14  1  0.750  0.250  0.500  1.0
[/CIF]
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The material structure described by Li8PSe6 crystallizes in the tetragonal I-4 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Se(2), one Se(3), and two equivalent Se(1) atoms. P(1) is bonded in a tetrahedral geometry to four equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one P(1) atom. In the second Se site, Se(2) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Li(2) atoms. In the third Se site, Se(3) is bonded in a 8-coordinate geometry to four equivalent Li(1) and four equivalent Li(2) atoms. is represented by the CIF file [CIF]
data_Li8PSe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.564
_cell_length_b   7.564
_cell_length_c   7.564
_cell_angle_alpha   120.788
_cell_angle_beta   120.788
_cell_angle_gamma   88.641
_symmetry_Int_Tables_number   1
_cell_volume   302.256
_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  0.686  0.999  0.656  1.0
  Li  Li1  1  0.343  0.031  0.344  1.0
  Li  Li2  1  0.015  0.377  0.971  1.0
  Li  Li3  1  0.623  0.593  0.638  1.0
  Li  Li4  1  0.955  0.985  0.362  1.0
  Li  Li5  1  0.001  0.657  0.687  1.0
  Li  Li6  1  0.969  0.314  0.313  1.0
  Li  Li7  1  0.407  0.045  0.029  1.0
  P  P8  1  0.500  0.500  0.000  1.0
  Se  Se9  1  0.388  0.647  0.271  1.0
  Se  Se10  1  0.883  0.612  0.258  1.0
  Se  Se11  1  0.353  0.625  0.742  1.0
  Se  Se12  1  0.375  0.117  0.729  1.0
  Se  Se13  1  0.000  0.000  0.000  1.0
  Se  Se14  1  0.750  0.250  0.500  1.0
[/CIF]
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