Materials Data on Nd2TeS2 by Materials Project

Abstract

Nd2TeS2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nd3+ is bonded in a 7-coordinate geometry to three equivalent Te2- and four equivalent S2- atoms. All Nd–Te bond lengths are 3.40 Å. There are three shorter (2.79 Å) and one longer (2.86 Å) Nd–S bond lengths. Te2- is bonded to six equivalent Nd3+ atoms to form TeNd6 octahedra that share corners with twelve equivalent SNd4 tetrahedra, edges with six equivalent TeNd6 octahedra, and edges with six equivalent SNd4 tetrahedra. S2- is bonded to four equivalent Nd3+ atoms to form SNd4 tetrahedra that share corners with six equivalent TeNd6 octahedra, corners with six equivalent SNd4 tetrahedra, edges with three equivalent TeNd6 octahedra, and edges with three equivalent SNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–52°.