Materials Data on Nd3S3N by Materials Project

Abstract

Nd3NS3 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 1-coordinate geometry to one N3- and six S2- atoms. The Nd–N bond length is 2.33 Å. There are a spread of Nd–S bond distances ranging from 2.83–3.16 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Nd–N bond lengths are 2.39 Å. There are a spread of Nd–S bond distances ranging from 2.88–3.26 Å. In the third Nd3+ site, Nd3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing NdS5N octahedra. The Nd–N bond length is 2.28 Å. There are a spread of Nd–S bond distances ranging from 2.86–3.10 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share corners with three equivalent SNd6 octahedra, corners with two equivalent SNd5 square pyramids, corners with two equivalent NNd4 tetrahedra, edges with two equivalent SNd6 octahedra, and edges with three equivalent SNd5 square pyramids. The corner-sharing octahedra tilt angles range from 12–42°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded to six Nd3+ atoms to form distorted SNd6 octahedra that share corners with five equivalent SNd5 square pyramids, corners with three equivalent NNd4 tetrahedra, edges with four equivalent SNd6 octahedra, an edgeedge with one SNd5 square pyramid, and edges with two equivalent NNd4 tetrahedra. In the third S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 square pyramids that share corners with five equivalent SNd6 octahedra, corners with two equivalent NNd4 tetrahedra, an edgeedge with one SNd6 octahedra, edges with four equivalent SNd5 square pyramids, and edges with three equivalent NNd4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°.