Materials Data on Ce2Fe17 by Materials Project

Abstract

Ce2Fe17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to eight Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.78–3.08 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Fe atoms. There are a spread of Ce–Fe bond distances ranging from 2.81–3.10 Å. There are eight inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Ce and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.80 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to one Ce and seven Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.18–2.77 Å. In the third Fe site, Fe is bonded in a 8-coordinate geometry to two Ce and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–3.10 Å. In the fourth Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to three Ce and three Fe atoms. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Ce and five Fe atoms. Both Fe–Fe bond lengths are 2.56 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to five Fe atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Fe–Fe bond length. In the seventh Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Ce and six Fe atoms. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to six Fe atoms.