Materials Data on CeAlPd by Materials Project

Abstract

CePdAl crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 3.02–3.05 Å. Both Ce–Al bond lengths are 3.36 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and four equivalent Al atoms. All Ce–Pd bond lengths are 3.02 Å. All Ce–Al bond lengths are 3.38 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Pd and two equivalent Al atoms. There are a spread of Ce–Pd bond distances ranging from 2.86–3.01 Å. Both Ce–Al bond lengths are 3.23 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to five Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.99–3.18 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.82–2.84 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three Ce and six Al atoms. There are four shorter (2.69 Å) and two longer (2.70 Å) Pd–Al bond lengths. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pd–Al bond distances ranging from 2.60–2.65 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are a spread of Pd–Al bond distances ranging from 2.72–2.89 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to four Pd atoms to form a mixture of distorted edge and corner-sharing AlPd4 tetrahedra. In the second Al site, Al is bonded in a 4-coordinate geometry to four Pd atoms. In the third Al site, Al is bonded in a 12-coordinate geometry to four Pd and two equivalent Al atoms. Both Al–Al bond lengths are 2.87 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to six Ce, four Pd, and two Al atoms. The Al–Al bond length is 2.87 Å.