The material described by NaLiZnS2 crystallizes in the trigonal P3m1 space group. Na(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Li(1)S4 tetrahedra, corners with six equivalent Zn(1)S4 tetrahedra, edges with six equivalent Na(1)S6 octahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Zn(1)S4 tetrahedra. Li(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-49°. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted ZnS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Zn(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-54°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Li(1), and three equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Li(1), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLiZnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.982
_cell_length_b   3.982
_cell_length_c   6.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   93.708
_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  0.667  0.333  0.026  1.0
  Li  Li1  1  0.000  0.000  0.357  1.0
  Zn  Zn2  1  0.333  0.667  0.612  1.0
  S  S3  1  0.000  0.000  0.734  1.0
  S  S4  1  0.333  0.667  0.272  1.0
[/CIF]
.
The material described by NaLiZnS2 crystallizes in the trigonal P3m1 space group. Na(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form NaS6 octahedra that share corners with six equivalent Li(1)S4 tetrahedra, corners with six equivalent Zn(1)S4 tetrahedra, edges with six equivalent Na(1)S6 octahedra, edges with three equivalent Li(1)S4 tetrahedra, and edges with three equivalent Zn(1)S4 tetrahedra. Li(1) is bonded to one S(1) and three equivalent S(2) atoms to form distorted LiS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Li(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Zn(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-49°. Zn(1) is bonded to one S(2) and three equivalent S(1) atoms to form distorted ZnS4 tetrahedra that share corners with six equivalent Na(1)S6 octahedra, corners with six equivalent Zn(1)S4 tetrahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Li(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-54°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 7-coordinate geometry to three equivalent Na(1), one Li(1), and three equivalent Zn(1) atoms. In the second S site, S(2) is bonded in a 7-coordinate geometry to three equivalent Na(1), three equivalent Li(1), and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaLiZnS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.982
_cell_length_b   3.982
_cell_length_c   6.824
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   93.708
_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  0.667  0.333  0.026  1.0
  Li  Li1  1  0.000  0.000  0.357  1.0
  Zn  Zn2  1  0.333  0.667  0.612  1.0
  S  S3  1  0.000  0.000  0.734  1.0
  S  S4  1  0.333  0.667  0.272  1.0
[/CIF]
.