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.
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. All Na(1)-S(1) bond lengths are 3.04 Å. All Na(1)-S(2) bond lengths are 2.84 Å. 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°. The Li(1)-S(1) bond length is 2.57 Å. All Li(1)-S(2) bond lengths are 2.37 Å. 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°. The Zn(1)-S(2) bond length is 2.32 Å. All Zn(1)-S(1) bond lengths are 2.45 Å. 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.