The material described by NaLi(AsS2)2 crystallizes in the triclinic P1 space group. Na(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. Li(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form LiS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, and edges with four equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a trigonal non-coplanar geometry to one S(2), one S(3), and one S(4) atom. In the second As site, As(2) is bonded in a trigonal non-coplanar geometry to one S(1), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Li(1), and one As(2) atom to form a mixture of corner and edge-sharing SNa2Li2As square pyramids. In the second S site, S(2) is bonded to two equivalent Na(1), two equivalent Li(1), and one As(1) atom to form a mixture of corner and edge-sharing SNa2Li2As square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Na(1), one Li(1), one As(1), and one As(2) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one Na(1), one Li(1), one As(1), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi(AsS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   5.675
_cell_length_c   6.730
_cell_angle_alpha   112.944
_cell_angle_beta   111.175
_cell_angle_gamma   89.853
_symmetry_Int_Tables_number   1
_cell_volume   179.260
_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
  Na  Na0  1  0.477  0.217  0.955  1.0
  Li  Li1  1  0.977  0.740  0.959  1.0
  As  As2  1  0.154  0.481  0.389  1.0
  As  As3  1  0.651  0.904  0.385  1.0
  S  S4  1  0.506  0.738  0.001  1.0
  S  S5  1  0.998  0.268  0.005  1.0
  S  S6  1  0.253  0.909  0.443  1.0
  S  S7  1  0.775  0.552  0.481  1.0
[/CIF]
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The material described by NaLi(AsS2)2 crystallizes in the triclinic P1 space group. Na(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form NaS6 octahedra that share corners with two equivalent Li(1)S6 octahedra, corners with four equivalent Na(1)S6 octahedra, and edges with four equivalent Li(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. Li(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form LiS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with four equivalent Li(1)S6 octahedra, and edges with four equivalent Na(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 11-16°. There are two inequivalent As sites. In the first As site, As(1) is bonded in a trigonal non-coplanar geometry to one S(2), one S(3), and one S(4) atom. In the second As site, As(2) is bonded in a trigonal non-coplanar geometry to one S(1), one S(3), and one S(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Na(1), two equivalent Li(1), and one As(2) atom to form a mixture of corner and edge-sharing SNa2Li2As square pyramids. In the second S site, S(2) is bonded to two equivalent Na(1), two equivalent Li(1), and one As(1) atom to form a mixture of corner and edge-sharing SNa2Li2As square pyramids. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Na(1), one Li(1), one As(1), and one As(2) atom. In the fourth S site, S(4) is bonded in a distorted see-saw-like geometry to one Na(1), one Li(1), one As(1), and one As(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLi(AsS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.538
_cell_length_b   5.675
_cell_length_c   6.730
_cell_angle_alpha   112.944
_cell_angle_beta   111.175
_cell_angle_gamma   89.853
_symmetry_Int_Tables_number   1
_cell_volume   179.260
_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
  Na  Na0  1  0.477  0.217  0.955  1.0
  Li  Li1  1  0.977  0.740  0.959  1.0
  As  As2  1  0.154  0.481  0.389  1.0
  As  As3  1  0.651  0.904  0.385  1.0
  S  S4  1  0.506  0.738  0.001  1.0
  S  S5  1  0.998  0.268  0.005  1.0
  S  S6  1  0.253  0.909  0.443  1.0
  S  S7  1  0.775  0.552  0.481  1.0
[/CIF]
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