The compound described by Li6PS5I crystallizes in the monoclinic Cc space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one S(1), one S(4), one S(5), and one I(1) atom. In the second Li site, Li(2) is bonded to one S(2), one S(4), one S(5), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent Li(3)S3I tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and corners with three equivalent Li(4)S3I tetrahedra. In the third Li site, Li(3) is bonded to one S(1), one S(3), one S(4), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent Li(2)S3I tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and corners with three equivalent Li(4)S3I tetrahedra. In the fourth Li site, Li(4) is bonded to one S(1), one S(2), one S(4), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Li(2)S3I tetrahedra, and corners with three equivalent Li(3)S3I tetrahedra. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one S(3), one S(4), one S(5), and one I(1) atom. In the sixth Li site, Li(6) is bonded in a distorted trigonal planar geometry to one S(2), one S(3), one S(4), and one I(1) atom. P(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form PS4 tetrahedra that share corners with two equivalent Li(2)S3I tetrahedra, corners with two equivalent Li(3)S3I tetrahedra, and corners with two equivalent Li(4)S3I tetrahedra. There are five inequivalent S sites. In the first S site, S(3) is bonded to one Li(3), one Li(5), one Li(6), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(1)Li3P tetrahedra, corners with two equivalent S(2)Li3P tetrahedra, and corners with two equivalent S(5)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second S site, S(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Li(6) atom to form corner-sharing SLi6 octahedra. In the third S site, S(5) is bonded to one Li(1), one Li(2), one Li(5), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(1)Li3P tetrahedra, corners with two equivalent S(2)Li3P tetrahedra, and corners with two equivalent S(3)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the fourth S site, S(1) is bonded to one Li(1), one Li(3), one Li(4), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(2)Li3P tetrahedra, corners with two equivalent S(3)Li3P tetrahedra, and corners with two equivalent S(5)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fifth S site, S(2) is bonded to one Li(2), one Li(4), one Li(6), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(1)Li3P tetrahedra, corners with two equivalent S(3)Li3P tetrahedra, and corners with two equivalent S(5)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 54-65°. I(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Li(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6PS5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.291
_cell_length_b   7.291
_cell_length_c   12.398
_cell_angle_alpha   73.211
_cell_angle_beta   73.211
_cell_angle_gamma   60.013
_symmetry_Int_Tables_number   1
_cell_volume   538.085
_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  0.053  0.978  0.634  1.0
  Li  Li1  1  0.978  0.053  0.134  1.0
  Li  Li2  1  0.581  0.448  0.153  1.0
  Li  Li3  1  0.448  0.581  0.653  1.0
  Li  Li4  1  0.670  0.714  0.889  1.0
  Li  Li5  1  0.714  0.670  0.389  1.0
  Li  Li6  1  0.549  0.029  0.559  1.0
  Li  Li7  1  0.029  0.549  0.059  1.0
  Li  Li8  1  0.724  0.293  0.889  1.0
  Li  Li9  1  0.293  0.724  0.389  1.0
  Li  Li10  1  0.225  0.212  0.381  1.0
  Li  Li11  1  0.212  0.225  0.881  1.0
  P  P12  1  0.507  0.998  0.121  1.0
  P  P13  1  0.998  0.507  0.621  1.0
  S  S14  1  0.826  0.794  0.682  1.0
  S  S15  1  0.794  0.826  0.182  1.0
  S  S16  1  0.330  0.292  0.175  1.0
  S  S17  1  0.292  0.330  0.675  1.0
  S  S18  1  0.563  0.052  0.945  1.0
  S  S19  1  0.052  0.563  0.445  1.0
  S  S20  1  0.876  0.377  0.999  1.0
  S  S21  1  0.377  0.876  0.499  1.0
  S  S22  1  0.822  0.338  0.679  1.0
  S  S23  1  0.338  0.822  0.179  1.0
  I  I24  1  0.268  0.742  0.867  1.0
  I  I25  1  0.742  0.268  0.367  1.0
[/CIF]
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The compound described by Li6PS5I crystallizes in the monoclinic Cc space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal planar geometry to one S(1), one S(4), one S(5), and one I(1) atom. In the second Li site, Li(2) is bonded to one S(2), one S(4), one S(5), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent Li(3)S3I tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and corners with three equivalent Li(4)S3I tetrahedra. In the third Li site, Li(3) is bonded to one S(1), one S(3), one S(4), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent Li(2)S3I tetrahedra, corners with two equivalent P(1)S4 tetrahedra, and corners with three equivalent Li(4)S3I tetrahedra. In the fourth Li site, Li(4) is bonded to one S(1), one S(2), one S(4), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent P(1)S4 tetrahedra, corners with three equivalent Li(2)S3I tetrahedra, and corners with three equivalent Li(3)S3I tetrahedra. In the fifth Li site, Li(5) is bonded in a distorted trigonal planar geometry to one S(3), one S(4), one S(5), and one I(1) atom. In the sixth Li site, Li(6) is bonded in a distorted trigonal planar geometry to one S(2), one S(3), one S(4), and one I(1) atom. P(1) is bonded to one S(1), one S(2), one S(3), and one S(5) atom to form PS4 tetrahedra that share corners with two equivalent Li(2)S3I tetrahedra, corners with two equivalent Li(3)S3I tetrahedra, and corners with two equivalent Li(4)S3I tetrahedra. There are five inequivalent S sites. In the first S site, S(3) is bonded to one Li(3), one Li(5), one Li(6), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(1)Li3P tetrahedra, corners with two equivalent S(2)Li3P tetrahedra, and corners with two equivalent S(5)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 51-59°. In the second S site, S(4) is bonded to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Li(6) atom to form corner-sharing SLi6 octahedra. In the third S site, S(5) is bonded to one Li(1), one Li(2), one Li(5), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(1)Li3P tetrahedra, corners with two equivalent S(2)Li3P tetrahedra, and corners with two equivalent S(3)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 55-61°. In the fourth S site, S(1) is bonded to one Li(1), one Li(3), one Li(4), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(2)Li3P tetrahedra, corners with two equivalent S(3)Li3P tetrahedra, and corners with two equivalent S(5)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 58-62°. In the fifth S site, S(2) is bonded to one Li(2), one Li(4), one Li(6), and one P(1) atom to form SLi3P tetrahedra that share corners with three equivalent S(4)Li6 octahedra, corners with two equivalent S(1)Li3P tetrahedra, corners with two equivalent S(3)Li3P tetrahedra, and corners with two equivalent S(5)Li3P tetrahedra. The corner-sharing octahedral tilt angles range from 54-65°. I(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Li(4), one Li(5), and one Li(6) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li6PS5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.291
_cell_length_b   7.291
_cell_length_c   12.398
_cell_angle_alpha   73.211
_cell_angle_beta   73.211
_cell_angle_gamma   60.013
_symmetry_Int_Tables_number   1
_cell_volume   538.085
_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  0.053  0.978  0.634  1.0
  Li  Li1  1  0.978  0.053  0.134  1.0
  Li  Li2  1  0.581  0.448  0.153  1.0
  Li  Li3  1  0.448  0.581  0.653  1.0
  Li  Li4  1  0.670  0.714  0.889  1.0
  Li  Li5  1  0.714  0.670  0.389  1.0
  Li  Li6  1  0.549  0.029  0.559  1.0
  Li  Li7  1  0.029  0.549  0.059  1.0
  Li  Li8  1  0.724  0.293  0.889  1.0
  Li  Li9  1  0.293  0.724  0.389  1.0
  Li  Li10  1  0.225  0.212  0.381  1.0
  Li  Li11  1  0.212  0.225  0.881  1.0
  P  P12  1  0.507  0.998  0.121  1.0
  P  P13  1  0.998  0.507  0.621  1.0
  S  S14  1  0.826  0.794  0.682  1.0
  S  S15  1  0.794  0.826  0.182  1.0
  S  S16  1  0.330  0.292  0.175  1.0
  S  S17  1  0.292  0.330  0.675  1.0
  S  S18  1  0.563  0.052  0.945  1.0
  S  S19  1  0.052  0.563  0.445  1.0
  S  S20  1  0.876  0.377  0.999  1.0
  S  S21  1  0.377  0.876  0.499  1.0
  S  S22  1  0.822  0.338  0.679  1.0
  S  S23  1  0.338  0.822  0.179  1.0
  I  I24  1  0.268  0.742  0.867  1.0
  I  I25  1  0.742  0.268  0.367  1.0
[/CIF]
.