Materials Data on Si2Pd9 by Materials Project

Abstract

Pd9Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted water-like geometry to two equivalent Pd and two Si atoms. Both Pd–Pd bond lengths are 2.81 Å. There are one shorter (2.44 Å) and one longer (2.45 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Si atoms. Both Pd–Pd bond lengths are 2.84 Å. There are one shorter (2.53 Å) and one longer (2.55 Å) Pd–Si bond lengths. In the third Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and three Si atoms. There are a spread of Pd–Pd bond distances ranging from 2.75–2.99 Å. There are a spread of Pd–Si bond distances ranging from 2.57–2.99 Å. In the fourth Pd site, Pd is bonded in a distorted water-like geometry to four equivalent Pd and two Si atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to two equivalent Pd and two Si atoms. There are one shorter (2.37 Å) and one longer (2.67 Å) Pd–Si bond lengths. In the sixth Pd site, Pd is bonded in a distorted water-like geometry to three equivalent Pd and two Si atoms. There are one shorter (2.42 Å) and one longer (2.52 Å) Pd–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Pd atoms.