Materials Data on Ce2Fe12Co5N3 by Materials Project

Abstract

Ce2Fe12Co5N3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a trigonal planar geometry to four Co and three equivalent N atoms. There are one shorter (3.16 Å) and three longer (3.34 Å) Ce–Co bond lengths. All Ce–N bond lengths are 2.49 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to four Co and one N atom. There are two shorter (2.45 Å) and two longer (2.69 Å) Fe–Co bond lengths. The Fe–N bond length is 1.89 Å. In the second Fe site, Fe is bonded in a single-bond geometry to three Co and one N atom. There are two shorter (2.44 Å) and one longer (2.62 Å) Fe–Co bond lengths. The Fe–N bond length is 1.93 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Ce, eight Fe, and two equivalent Co atoms to form distorted CoCe2Fe8Co2 cuboctahedra that share corners with four equivalent CoCe2Fe8Co2 cuboctahedra, corners with two equivalent NCe2Fe4 octahedra, faces with four equivalent CoCe2Fe8Co2 cuboctahedra, and faces with four equivalent NCe2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Co–Co bond lengths are 2.65 Å. In the second Co site, Co is bonded in a 1-coordinate geometry to one Ce, nine Fe, and four Co atoms. The Co–Co bond length is 2.35 Å. N is bonded to two equivalent Ce and four Fe atoms to form NCe2Fe4 octahedra that share corners with two equivalent CoCe2Fe8Co2 cuboctahedra, corners with four equivalent NCe2Fe4 octahedra, and faces with four equivalent CoCe2Fe8Co2 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.