Materials Data on Ce3Cr10N11 by Materials Project

Abstract

Ce3Cr10N11 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ce–N bond distances ranging from 2.47–2.77 Å. There are two inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are two shorter (1.97 Å) and two longer (2.04 Å) Cr–N bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to four N3- atoms to form a mixture of distorted corner and edge-sharing CrN4 tetrahedra. There are three shorter (1.83 Å) and one longer (2.17 Å) Cr–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce3+ and four Cr+2.40+ atoms. In the second N3- site, N3- is bonded to three equivalent Ce3+ and three equivalent Cr+2.40+ atoms to form distorted NCe3Cr3 octahedra that share corners with six equivalent NCe3Cr3 octahedra, edges with three equivalent NCe3Cr3 octahedra, and a faceface with one NCe6 octahedra. The corner-sharing octahedra tilt angles range from 20–32°. In the third N3- site, N3- is bonded to six equivalent Ce3+ atoms to form face-sharing NCe6 octahedra. In the fourth N3- site, N3- is bonded in a body-centered cubic geometry to eight equivalent Cr+2.40+ atoms.