Materials Data on Ce4Se3N2 by Materials Project

Abstract

Ce4N2Se3 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 6-coordinate geometry to two equivalent N3- and four equivalent Se2- atoms. Both Ce–N bond lengths are 2.31 Å. There are two shorter (3.02 Å) and two longer (3.07 Å) Ce–Se bond lengths. In the second Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to two equivalent N3- and four Se2- atoms. Both Ce–N bond lengths are 2.30 Å. There are a spread of Ce–Se bond distances ranging from 2.95–3.18 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.25 Å) and one longer (2.33 Å) Ce–N bond lengths. There are a spread of Ce–Se bond distances ranging from 3.13–3.36 Å. N3- is bonded to four Ce3+ atoms to form NCe4 tetrahedra that share corners with four equivalent SeCe6 octahedra, an edgeedge with one SeCe6 octahedra, and edges with two equivalent NCe4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–64°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Ce3+ atoms to form SeCe6 octahedra that share corners with eight equivalent NCe4 tetrahedra, edges with two equivalent NCe4 tetrahedra, and faces with two equivalent SeCe6 octahedra. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms.