Materials Data on Pd5(N9Cl5)2 by Materials Project

Abstract

Pd3(N5Cl)2(Pd(NCl)4)2 crystallizes in the tetragonal P4_2/nmc space group. The structure is two-dimensional and consists of four Pd(NCl)4 clusters and two Pd3(N5Cl)2 sheets oriented in the (0, 0, 1) direction. In each Pd(NCl)4 cluster, Pd+3.20+ is bonded in a distorted trigonal pyramidal geometry to four N+0.33- atoms. There are two shorter (1.90 Å) and two longer (2.13 Å) Pd–N bond lengths. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Pd+3.20+ and two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.75 Å. Cl1- is bonded in a single-bond geometry to one N+0.33- atom. In each Pd3(N5Cl)2 sheet, there are two inequivalent Pd+3.20+ sites. In the first Pd+3.20+ site, Pd+3.20+ is bonded in a distorted square co-planar geometry to four equivalent N+0.33- atoms. All Pd–N bond lengths are 1.96 Å. In the second Pd+3.20+ site, Pd+3.20+ is bonded in a distorted octahedral geometry to five N+0.33- and one Cl1- atom. There are a spread of Pd–N bond distances ranging from 1.84–2.08 Å. The Pd–Cl bond length is 2.52 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two Pd+3.20+ atoms. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one Pd+3.20+ atom. Cl1- is bonded in a 1-coordinate geometry to one Pd+3.20+ atom.