Materials Data on CeN2 by Materials Project

Abstract

CeN2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to eight N2- atoms to form distorted CeN8 hexagonal bipyramids that share a cornercorner with one CeN6 octahedra, edges with two equivalent CeN8 hexagonal bipyramids, and edges with three equivalent CeN6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ce–N bond distances ranging from 2.18–2.65 Å. In the second Ce4+ site, Ce4+ is bonded in a 7-coordinate geometry to seven N2- atoms. There are a spread of Ce–N bond distances ranging from 2.23–2.61 Å. In the third Ce4+ site, Ce4+ is bonded to six N2- atoms to form CeN6 octahedra that share a cornercorner with one CeN8 hexagonal bipyramid, corners with two equivalent CeN6 octahedra, and edges with three equivalent CeN8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 36°. There are a spread of Ce–N bond distances ranging from 2.30–2.51 Å. There are six inequivalent N2- sites. In the first N2- site, N2- is bonded to four Ce4+ atoms to form distorted corner-sharing NCe4 trigonal pyramids. In the second N2- site, N2- is bonded in a 5-coordinate geometry to four Ce4+ and one N2- atom. The N–N bond length is 1.30 Å. In the third N2- site, N2- is bonded in a distorted square co-planar geometry to three Ce4+ and one N2- atom. The N–N bond length is 1.23 Å. In the fourth N2- site, N2- is bonded in a distorted T-shaped geometry to three Ce4+ atoms. In the fifth N2- site, N2- is bonded in a 5-coordinate geometry to four Ce4+ and one N2- atom. In the sixth N2- site, N2- is bonded in a 4-coordinate geometry to three Ce4+ and one N2- atom.