Materials Data on H15PdRuN9O11 by Materials Project

Abstract

Pd(NO2)4RuN5H13O2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two Pd(NO2)4 clusters, and two RuN5H13O2 clusters. In one of the Pd(NO2)4 clusters, Pd4+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 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 trigonal planar geometry to one Pd4+ and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In one of the Pd(NO2)4 clusters, Pd4+ is bonded in a square co-planar geometry to four N+0.33- atoms. There are two shorter (2.05 Å) and two longer (2.06 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 trigonal planar geometry to one Pd4+ and two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one Pd4+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In each RuN5H13O2 cluster, Ru6+ is bonded in an octahedral geometry to five N+0.33- and one O2- atom. There is one shorter (1.75 Å) and four longer (2.13 Å) Ru–N bond length. The Ru–O bond length is 1.99 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a linear geometry to one Ru6+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fifth N+0.33- site, N+0.33- is bonded in a trigonal non-coplanar geometry to one Ru6+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ru6+ and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom.