Materials Data on Ce2Fe12Co5 by Materials Project

Abstract

Ce2Fe12Co5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to fifteen Fe and four Co atoms. There are a spread of Ce–Fe bond distances ranging from 3.01–3.21 Å. There are one shorter (3.17 Å) and three longer (3.30 Å) Ce–Co bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ce, six Fe, and four Co atoms to form distorted FeCe2Fe6Co4 cuboctahedra that share corners with four equivalent CoCe2Fe8Co2 cuboctahedra, corners with twenty FeCe3Fe6Co3 cuboctahedra, edges with two equivalent CoCe2Fe8Co2 cuboctahedra, edges with three FeCe3Fe6Co3 cuboctahedra, faces with four equivalent CoCe2Fe8Co2 cuboctahedra, and faces with seventeen FeCe2Fe6Co4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.65 Å. There are two shorter (2.44 Å) and two longer (2.70 Å) Fe–Co bond lengths. In the second Fe site, Fe is bonded to three equivalent Ce, six Fe, and three Co atoms to form FeCe3Fe6Co3 cuboctahedra that share corners with five equivalent CoCe2Fe8Co2 cuboctahedra, corners with eighteen FeCe3Fe6Co3 cuboctahedra, edges with three equivalent CoCe2Fe8Co2 cuboctahedra, edges with seven FeCe3Fe6Co3 cuboctahedra, faces with three equivalent CoCe2Fe8Co2 cuboctahedra, and faces with seventeen FeCe2Fe6Co4 cuboctahedra. Both Fe–Fe bond lengths are 2.48 Å. There are two shorter (2.42 Å) and one longer (2.62 Å) Fe–Co bond lengths. 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 eighteen FeCe3Fe6Co3 cuboctahedra, edges with ten FeCe3Fe6Co3 cuboctahedra, faces with four equivalent CoCe2Fe8Co2 cuboctahedra, and faces with fourteen FeCe2Fe6Co4 cuboctahedra. Both Co–Co bond lengths are 2.60 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 2.33 Å.