Materials Data on CeAl3Pd by Materials Project

Abstract

CePdAl3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Pd and twelve Al atoms. All Ce–Pd bond lengths are 3.46 Å. There are eight shorter (3.22 Å) and four longer (3.46 Å) Ce–Al bond lengths. Pd is bonded to four equivalent Ce and eight Al atoms to form distorted PdCe4Al8 tetrahedra that share corners with four equivalent AlCe4Al4Pd4 cuboctahedra, corners with twelve equivalent PdCe4Al8 tetrahedra, edges with two equivalent AlCe4Al4Pd4 cuboctahedra, faces with four equivalent AlCe4Al4Pd4 cuboctahedra, and faces with four equivalent PdCe4Al8 tetrahedra. There are four shorter (2.57 Å) and four longer (2.96 Å) Pd–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 2-coordinate geometry to four equivalent Ce, two equivalent Pd, and three Al atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Ce, four equivalent Pd, and four equivalent Al atoms to form AlCe4Al4Pd4 cuboctahedra that share corners with twelve equivalent AlCe4Al4Pd4 cuboctahedra, corners with four equivalent PdCe4Al8 tetrahedra, edges with two equivalent PdCe4Al8 tetrahedra, faces with four equivalent AlCe4Al4Pd4 cuboctahedra, and faces with four equivalent PdCe4Al8 tetrahedra.