Materials Data on CeSiPd by Materials Project

Abstract

CePdSi crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to one Ce, seven Pd, and five Si atoms. The Ce–Ce bond length is 3.40 Å. There are a spread of Ce–Pd bond distances ranging from 2.98–3.44 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.40 Å. In the second Ce site, Ce is bonded to five Pd and seven Si atoms to form a mixture of distorted edge and face-sharing CeSi7Pd5 cuboctahedra. There are a spread of Ce–Pd bond distances ranging from 3.04–3.40 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to six Ce and three equivalent Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.60 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.45–2.52 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Ce, two equivalent Pd, and one Si atom. The Si–Si bond length is 2.33 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Ce and four Pd atoms.