Materials Data on Ce2SiPd14 by Materials Project

Abstract

Ce2Pd14Si crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 8-coordinate geometry to sixteen Pd atoms. There are a spread of Ce–Pd bond distances ranging from 3.08–3.21 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eight Pd atoms. There are four shorter (2.82 Å) and four longer (2.95 Å) Ce–Pd bond lengths. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 1-coordinate geometry to one Ce, one Pd, and one Si atom. The Pd–Pd bond length is 2.91 Å. The Pd–Si bond length is 2.41 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to two Ce, two equivalent Pd, and one Si atom. Both Pd–Pd bond lengths are 2.91 Å. The Pd–Si bond length is 2.47 Å. In the third Pd site, Pd is bonded in a 1-coordinate geometry to two Ce and two equivalent Pd atoms. Both Pd–Pd bond lengths are 2.64 Å. In the fourth Pd site, Pd is bonded to two equivalent Ce and ten Pd atoms to form a mixture of face and corner-sharing PdCe2Pd10 cuboctahedra. Si is bonded in a 8-coordinate geometry to eight Pd atoms.