Materials Data on H12Pd(I2N)4 by Materials Project

Abstract

PdN4H12(I)8 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two hydriodic acid molecules, four I clusters, and two PdN4H12 clusters. In two of the I clusters, there are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one I1- atom. The I–I bond length is 3.18 Å. In the second I1- site, I1- is bonded in a linear geometry to two I1- atoms. The I–I bond length is 2.84 Å. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. In two of the I clusters, there are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 2.96 Å. In the second I1- site, I1- is bonded in a distorted linear geometry to two I1- atoms. The I–I bond length is 2.96 Å. In the third I1- site, I1- is bonded in a distorted L-shaped geometry to two I1- atoms. The I–I bond length is 3.26 Å. In the fourth I1- site, I1- is bonded in a 2-coordinate geometry to one I1- atom. In each PdN4H12 cluster, Pd2+ is bonded in a rectangular see-saw-like geometry to four N+1.50- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Pd–N bond lengths. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom.