Materials Data on YSiPd by Materials Project

Abstract

YPdSi crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are a spread of Y–Pd bond distances ranging from 2.92–3.12 Å. There are a spread of Y–Si bond distances ranging from 3.02–3.21 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Si atoms. There are two shorter (3.08 Å) and four longer (3.10 Å) Y–Pd bond lengths. There are four shorter (3.11 Å) and two longer (3.15 Å) Y–Si bond lengths. In the third Y site, Y is bonded in a 12-coordinate geometry to six Pd and six Si atoms. All Y–Pd bond lengths are 3.20 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Y–Si bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Y, one Pd, and three Si atoms. The Pd–Pd bond length is 3.03 Å. There are two shorter (2.51 Å) and one longer (2.54 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Y and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.53–2.78 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Y and four Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Y, three Pd, and one Si atom. The Si–Si bond length is 2.61 Å.