Materials Data on Ce2Fe17 by Materials Project

Abstract

Ce2Fe17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.99–3.29 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.76 Å. In the second Fe site, Fe is bonded to two equivalent Ce and ten Fe atoms to form FeCe2Fe10 cuboctahedra that share corners with fourteen FeCe2Fe10 cuboctahedra, edges with six equivalent FeCe3Fe9 cuboctahedra, and faces with ten FeCe2Fe10 cuboctahedra. There are four shorter (2.43 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.62 Å. In the fourth Fe site, Fe is bonded to three equivalent Ce and nine Fe atoms to form a mixture of corner, edge, and face-sharing FeCe3Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å.