Materials Data on Ce3(TaN3)2 by Materials Project

Abstract

Ce3(TaN3)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a body-centered cubic geometry to eight equivalent N3- atoms. All Ce–N bond lengths are 2.60 Å. In the second Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.30–2.89 Å. Ta+4.50+ is bonded to five N3- atoms to form corner-sharing TaN5 square pyramids. There are one shorter (1.98 Å) and four longer (2.05 Å) Ta–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Ce3+ and two equivalent Ta+4.50+ atoms to form a mixture of distorted face, edge, and corner-sharing NCe4Ta2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second N3- site, N3- is bonded in a distorted linear geometry to five equivalent Ce3+ and one Ta+4.50+ atom.