Materials Data on Ce3S3N by Materials Project

Abstract

Ce3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The Ce–N bond length is 2.32 Å. There are a spread of Ce–S bond distances ranging from 2.81–2.98 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to one N3- and six S2- atoms. The Ce–N bond length is 2.34 Å. There are a spread of Ce–S bond distances ranging from 2.86–3.04 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Ce–N bond lengths are 2.34 Å. There are a spread of Ce–S bond distances ranging from 2.85–3.10 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with three equivalent SCe6 octahedra, corners with two equivalent NCe4 tetrahedra, and edges with two equivalent SCe6 octahedra. The corner-sharing octahedra tilt angles range from 16–44°. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms. In the second S2- site, S2- is bonded to six Ce3+ atoms to form distorted SCe6 octahedra that share corners with three equivalent NCe4 tetrahedra, edges with four equivalent SCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Ce3+ atoms.