DOI: 10.17188/1683988
title: Materials Data on H29Pd3S3N9O10 by Materials Project

description: PdN4H12PdH9S(NO)3PdH6S2(NO3)2H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two water molecules, two PdH6S2(NO3)2 clusters, two PdH9S(NO)3 clusters, and two PdN4H12 clusters. In each PdH6S2(NO3)2 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to two N+1.22- and two S2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Pd–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Pd–S bond lengths. There are two inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.50–1.52 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdH9S(NO)3 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to three N+1.22- and one S2- atom. There are a spread of Pd–N bond distances ranging from 2.08–2.13 Å. The Pd–S bond length is 2.27 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three O2- atoms. There is one shorter (1.50 Å) and two longer (1.51 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In each PdN4H12 cluster, Pd+2.67+ is bonded in a rectangular see-saw-like geometry to four N+1.22- atoms. There are a spread of Pd–N bond distances ranging from 2.06–2.08 Å. There are four inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fourth N+1.22- site, N+1.22- is bonded in a distorted trigonal non-coplanar geometry to one Pd+2.67+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.22- atom.