Nd2TeS2 crystallizes in the trigonal P-3m1 space group. Nd(1) is bonded in a 7-coordinate geometry to three equivalent Te(1) and four equivalent S(1) atoms. Te(1) is bonded to six equivalent Nd(1) atoms to form TeNd6 octahedra that share corners with twelve equivalent S(1)Nd4 tetrahedra, edges with six equivalent Te(1)Nd6 octahedra, and edges with six equivalent S(1)Nd4 tetrahedra. S(1) is bonded to four equivalent Nd(1) atoms to form SNd4 tetrahedra that share corners with six equivalent Te(1)Nd6 octahedra, corners with six equivalent S(1)Nd4 tetrahedra, edges with three equivalent Te(1)Nd6 octahedra, and edges with three equivalent S(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-52°.
Nd2TeS2 crystallizes in the trigonal P-3m1 space group. Nd(1) is bonded in a 7-coordinate geometry to three equivalent Te(1) and four equivalent S(1) atoms. All Nd(1)-Te(1) bond lengths are 3.39 Å. There are three shorter (2.79 Å) and one longer (2.86 Å) Nd(1)-S(1) bond length. Te(1) is bonded to six equivalent Nd(1) atoms to form TeNd6 octahedra that share corners with twelve equivalent S(1)Nd4 tetrahedra, edges with six equivalent Te(1)Nd6 octahedra, and edges with six equivalent S(1)Nd4 tetrahedra. S(1) is bonded to four equivalent Nd(1) atoms to form SNd4 tetrahedra that share corners with six equivalent Te(1)Nd6 octahedra, corners with six equivalent S(1)Nd4 tetrahedra, edges with three equivalent Te(1)Nd6 octahedra, and edges with three equivalent S(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 22-52°.