Materials Data on Ce3Al11 by Materials Project

Abstract

Al11Ce3 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to fourteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.19–3.60 Å. In the second Ce site, Ce is bonded to sixteen Al atoms to form distorted CeAl16 cuboctahedra that share corners with four equivalent AlCe4Al8 cuboctahedra, faces with two equivalent CeAl16 cuboctahedra, and faces with six AlCe4Al8 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.26–3.59 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.60–2.73 Å. In the second Al site, Al is bonded to four Ce and eight Al atoms to form distorted AlCe4Al8 cuboctahedra that share corners with four equivalent AlCe4Al8 cuboctahedra, an edgeedge with one AlCe4Al8 cuboctahedra, faces with two equivalent CeAl16 cuboctahedra, and faces with five AlCe4Al8 cuboctahedra. There are four shorter (2.81 Å) and two longer (3.05 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to four Ce and six Al atoms. The Al–Al bond length is 2.87 Å. In the fourth Al site, Al is bonded to four equivalent Ce and eight Al atoms to form distorted AlCe4Al8 cuboctahedra that share corners with four equivalent CeAl16 cuboctahedra, faces with two equivalent CeAl16 cuboctahedra, and faces with six AlCe4Al8 cuboctahedra.