Materials Data on Ce2Al11Pd3 by Materials Project

Abstract

Ce2Pd3Al11 crystallizes in the tetragonal P4mm 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 sixteen Al atoms. There are a spread of Ce–Al bond distances ranging from 3.25–3.54 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.30 Å. There are four shorter (3.22 Å) and eight longer (3.49 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.54 Å) and four longer (2.62 Å) Pd–Al bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.55 Å) and four longer (2.57 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. There are one shorter (2.47 Å) and four longer (2.56 Å) Pd–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Ce and four Pd atoms to form a mixture of corner, edge, and face-sharing AlCe2Pd4 tetrahedra. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.64 Å. In the third Al site, Al is bonded in a distorted bent 120 degrees geometry to two equivalent Ce, two equivalent Pd, and two equivalent Al atoms. Both Al–Al bond lengths are 2.65 Å. In the fourth Al site, Al is bonded in a distorted water-like geometry to two equivalent Ce and two equivalent Pd atoms. In the fifth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. The Al–Al bond length is 2.47 Å. In the sixth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Ce and five Al atoms. In the seventh Al site, Al is bonded in a distorted single-bond geometry to four equivalent Ce and one Pd atom.