Materials Data on Nd4Te3N2 by Materials Project

Abstract

Nd4N2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and five Te2- atoms. There are one shorter (2.31 Å) and one longer (2.35 Å) Nd–N bond lengths. There are a spread of Nd–Te bond distances ranging from 3.34–3.55 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four equivalent Te2- atoms. Both Nd–N bond lengths are 2.34 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Nd–Te bond lengths. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Te2- atoms. Both Nd–N bond lengths are 2.32 Å. There are a spread of Nd–Te bond distances ranging from 3.11–3.54 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with four equivalent TeNd6 octahedra, an edgeedge with one TeNd6 octahedra, and edges with two equivalent NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–67°. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the second Te2- site, Te2- is bonded to six Nd3+ atoms to form distorted TeNd6 octahedra that share corners with eight equivalent NNd4 tetrahedra, edges with two equivalent NNd4 tetrahedra, and faces with two equivalent TeNd6 octahedra.