Materials Data on Ce2Al3GaPd4 by Materials Project

Abstract

Ce2Pd4GaAl3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ce is bonded in a 4-coordinate geometry to eight Pd, two equivalent Ga, and six Al atoms. There are four shorter (3.24 Å) and four longer (3.41 Å) Ce–Pd bond lengths. Both Ce–Ga bond lengths are 3.33 Å. There are four shorter (3.32 Å) and two longer (3.33 Å) Ce–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with four equivalent GaCe4Pd4 tetrahedra, corners with eight equivalent AlCe4Pd4 tetrahedra, edges with two equivalent GaCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.51 Å. In the second Pd site, Pd is bonded to four equivalent Ce and four equivalent Al atoms to form distorted PdCe4Al4 tetrahedra that share corners with four equivalent AlCe4Pd4 tetrahedra, corners with eight equivalent GaCe4Pd4 tetrahedra, edges with two equivalent AlCe4Pd4 tetrahedra, edges with four equivalent PdCe4Al4 tetrahedra, and faces with four equivalent PdCe4Al4 tetrahedra. All Pd–Al bond lengths are 2.51 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ga, and three Al atoms. Both Pd–Ga bond lengths are 2.57 Å. There are one shorter (2.49 Å) and two longer (2.57 Å) Pd–Al bond lengths. Ga is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted GaCe4Pd4 tetrahedra that share corners with twelve PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent GaCe4Pd4 tetrahedra, and faces with four equivalent AlCe4Pd4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Ce and four equivalent Pd atoms to form distorted AlCe4Pd4 tetrahedra that share corners with twelve PdCe4Al4 tetrahedra, edges with two equivalent PdCe4Al4 tetrahedra, edges with four equivalent AlCe4Pd4 tetrahedra, and faces with four equivalent GaCe4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent Ce and five Pd atoms.