Materials Data on La2Al3GaPd4 by Materials Project

Abstract

La2Pd4GaAl3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Pd, two equivalent Ga, and six Al atoms. There are four shorter (3.34 Å) and four longer (3.39 Å) La–Pd bond lengths. Both La–Ga bond lengths are 3.36 Å. There are two shorter (3.36 Å) and four longer (3.40 Å) La–Al bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Al atoms. All Pd–Al bond lengths are 2.54 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four equivalent La, two equivalent Ga, and three Al atoms. Both Pd–Ga bond lengths are 2.59 Å. There are one shorter (2.52 Å) and two longer (2.59 Å) Pd–Al bond lengths. Ga is bonded to four equivalent La and four equivalent Pd atoms to form distorted GaLa4Pd4 tetrahedra that share edges with four equivalent GaLa4Pd4 tetrahedra and faces with four equivalent AlLa4Pd4 tetrahedra. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent La and four equivalent Pd atoms to form distorted AlLa4Pd4 tetrahedra that share edges with four equivalent AlLa4Pd4 tetrahedra and faces with four equivalent GaLa4Pd4 tetrahedra. In the second Al site, Al is bonded in a 5-coordinate geometry to four equivalent La and five Pd atoms.