The material structure described by Li6AsS5I is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), one S(5), and one I(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(5), and one I(1) atom. In the third Li site, Li(3) is bonded to one S(1), one S(4), one S(5), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent As(1)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(4), and one I(1) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one I(1) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(4), and one I(1) atom. As(1) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form AsS4 tetrahedra that share corners with two equivalent Li(3)S3I tetrahedra. There are five inequivalent S sites. In the first S site, S(1) 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 second S site, S(2) is bonded to one Li(1), one Li(5), one Li(6), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(3)Li3As tetrahedra, corners with two equivalent S(4)Li3As tetrahedra, and corners with two equivalent S(5)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the third S site, S(3) is bonded to one Li(2), one Li(4), one Li(5), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(2)Li3As tetrahedra, corners with two equivalent S(4)Li3As tetrahedra, and corners with two equivalent S(5)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the fourth S site, S(4) is bonded to one Li(3), one Li(4), one Li(6), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(2)Li3As tetrahedra, corners with two equivalent S(3)Li3As tetrahedra, and corners with two equivalent S(5)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the fifth S site, S(5) is bonded to one Li(1), one Li(2), one Li(3), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(2)Li3As tetrahedra, corners with two equivalent S(3)Li3As tetrahedra, and corners with two equivalent S(4)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. I(1) is bonded in a distorted hexagonal planar 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 CIF card [CIF]
data_Li6AsS5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.218
_cell_length_b   7.290
_cell_length_c   7.296
_cell_angle_alpha   61.184
_cell_angle_beta   61.054
_cell_angle_gamma   60.386
_symmetry_Int_Tables_number   1
_cell_volume   276.799
_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  0.967  0.609  0.453  1.0
  Li  Li1  1  0.979  0.975  0.591  1.0
  Li  Li2  1  0.971  0.443  0.974  1.0
  Li  Li3  1  0.594  0.973  0.988  1.0
  Li  Li4  1  0.455  0.988  0.591  1.0
  Li  Li5  1  0.455  0.592  0.983  1.0
  As  As6  1  0.501  0.499  0.502  1.0
  S  S7  1  0.745  0.755  0.755  1.0
  S  S8  1  0.373  0.381  0.376  1.0
  S  S9  1  0.379  0.864  0.381  1.0
  S  S10  1  0.379  0.379  0.863  1.0
  S  S11  1  0.870  0.376  0.377  1.0
  I  I12  1  0.015  0.986  0.984  1.0
[/CIF]
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The material structure described by Li6AsS5I is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one S(1), one S(2), one S(5), and one I(1) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(5), and one I(1) atom. In the third Li site, Li(3) is bonded to one S(1), one S(4), one S(5), and one I(1) atom to form distorted LiS3I tetrahedra that share corners with two equivalent As(1)S4 tetrahedra. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one S(1), one S(3), one S(4), and one I(1) atom. In the fifth Li site, Li(5) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(3), and one I(1) atom. In the sixth Li site, Li(6) is bonded in a 4-coordinate geometry to one S(1), one S(2), one S(4), and one I(1) atom. As(1) is bonded to one S(2), one S(3), one S(4), and one S(5) atom to form AsS4 tetrahedra that share corners with two equivalent Li(3)S3I tetrahedra. There are five inequivalent S sites. In the first S site, S(1) 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 second S site, S(2) is bonded to one Li(1), one Li(5), one Li(6), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(3)Li3As tetrahedra, corners with two equivalent S(4)Li3As tetrahedra, and corners with two equivalent S(5)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 52-56°. In the third S site, S(3) is bonded to one Li(2), one Li(4), one Li(5), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(2)Li3As tetrahedra, corners with two equivalent S(4)Li3As tetrahedra, and corners with two equivalent S(5)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 55-59°. In the fourth S site, S(4) is bonded to one Li(3), one Li(4), one Li(6), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(2)Li3As tetrahedra, corners with two equivalent S(3)Li3As tetrahedra, and corners with two equivalent S(5)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 58-60°. In the fifth S site, S(5) is bonded to one Li(1), one Li(2), one Li(3), and one As(1) atom to form SLi3As tetrahedra that share corners with three equivalent S(1)Li6 octahedra, corners with two equivalent S(2)Li3As tetrahedra, corners with two equivalent S(3)Li3As tetrahedra, and corners with two equivalent S(4)Li3As tetrahedra. The corner-sharing octahedral tilt angles range from 56-58°. I(1) is bonded in a distorted hexagonal planar 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 CIF card [CIF]
data_Li6AsS5I
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.218
_cell_length_b   7.290
_cell_length_c   7.296
_cell_angle_alpha   61.184
_cell_angle_beta   61.054
_cell_angle_gamma   60.386
_symmetry_Int_Tables_number   1
_cell_volume   276.799
_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  0.967  0.609  0.453  1.0
  Li  Li1  1  0.979  0.975  0.591  1.0
  Li  Li2  1  0.971  0.443  0.974  1.0
  Li  Li3  1  0.594  0.973  0.988  1.0
  Li  Li4  1  0.455  0.988  0.591  1.0
  Li  Li5  1  0.455  0.592  0.983  1.0
  As  As6  1  0.501  0.499  0.502  1.0
  S  S7  1  0.745  0.755  0.755  1.0
  S  S8  1  0.373  0.381  0.376  1.0
  S  S9  1  0.379  0.864  0.381  1.0
  S  S10  1  0.379  0.379  0.863  1.0
  S  S11  1  0.870  0.376  0.377  1.0
  I  I12  1  0.015  0.986  0.984  1.0
[/CIF]
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