Materials Data on Nd4Se3N2 by Materials Project

Abstract

Nd4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.34 Å) and one longer (2.38 Å) Nd–N bond lengths. There are a spread of Nd–Se bond distances ranging from 3.02–3.05 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.32 Å) and one longer (2.35 Å) Nd–N bond lengths. There are a spread of Nd–Se bond distances ranging from 3.14–3.33 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with two equivalent SeNd6 octahedra, corners with two equivalent NNd4 tetrahedra, edges with two equivalent SeNd6 octahedra, and an edgeedge with one NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. In the second Se2- site, Se2- is bonded to six Nd3+ atoms to form distorted SeNd6 octahedra that share corners with four equivalent NNd4 tetrahedra, edges with two equivalent SeNd6 octahedra, and edges with four equivalent NNd4 tetrahedra.