Materials Data on La4CePd15 by Materials Project

Abstract

CeLa4Pd15 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent LaPd12 cuboctahedra, faces with two equivalent LaPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.98 Å) Ce–Pd bond lengths. There are two inequivalent La sites. In the first La site, La is bonded to twelve Pd atoms to form LaPd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight LaPd12 cuboctahedra, a faceface with one CePd12 cuboctahedra, and faces with five LaPd12 cuboctahedra. There are a spread of La–Pd bond distances ranging from 2.97–3.04 Å. In the second La site, La is bonded to twelve Pd atoms to form a mixture of face and corner-sharing LaPd12 cuboctahedra. There are eight shorter (2.98 Å) and four longer (2.99 Å) La–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to four equivalent La atoms. In the fourth Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce and two equivalent La atoms. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four La atoms. In the sixth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent La atoms.