Materials Data on Ce2CrN3 by Materials Project

Abstract

Ce2CrN3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ce3+ is bonded to seven N3- atoms to form a mixture of distorted edge, face, and corner-sharing CeN7 pentagonal bipyramids. There are a spread of Ce–N bond distances ranging from 2.38–2.56 Å. Cr3+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.87 Å) and two longer (2.06 Å) Cr–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Ce3+ and two equivalent Cr3+ atoms to form distorted NCe4Cr2 octahedra that share corners with fourteen NCe4Cr2 octahedra, edges with two equivalent NCe4Cr2 octahedra, and faces with four equivalent NCe5Cr octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second N3- site, N3- is bonded to five equivalent Ce3+ and one Cr3+ atom to form NCe5Cr octahedra that share corners with eleven NCe4Cr2 octahedra, edges with eight equivalent NCe5Cr octahedra, and faces with two equivalent NCe4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°.