Materials Data on Ce3Al by Materials Project

Abstract

Ce3Al crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are six inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 3.16–3.72 Å. There are a spread of Ce–Al bond distances ranging from 3.20–3.41 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.81–3.56 Å. There are a spread of Ce–Al bond distances ranging from 3.17–3.63 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.94–3.74 Å. There are a spread of Ce–Al bond distances ranging from 3.19–3.65 Å. In the fourth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Ce bond distances ranging from 2.88–3.76 Å. There are a spread of Ce–Al bond distances ranging from 3.08–3.38 Å. In the fifth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.20–3.70 Å. In the sixth Ce site, Ce is bonded in a 12-coordinate geometry to eight Ce and four Al atoms. There are a spread of Ce–Al bond distances ranging from 3.10–3.37 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ce atoms to form a mixture of distorted corner and face-sharing AlCe12 cuboctahedra. In the second Al site, Al is bonded to twelve Ce atoms to form a mixture of corner and face-sharing AlCe12 cuboctahedra.