Materials Data on CeBeAl3 by Materials Project

Abstract

BeCeAl3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Be is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. All Be–Ce bond lengths are 3.19 Å. There are one shorter (2.34 Å) and four longer (2.44 Å) Be–Al bond lengths. Ce is bonded in a 12-coordinate geometry to four equivalent Be and twelve Al atoms. There are a spread of Ce–Al bond distances ranging from 3.13–3.47 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Be, four equivalent Ce, and six Al atoms to form a mixture of distorted face, edge, and corner-sharing AlCe4Be2Al6 cuboctahedra. There are two shorter (2.68 Å) and four longer (2.94 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to one Be, four equivalent Ce, and four equivalent Al atoms.