Materials Data on SiH17S3N5 by Materials Project

Abstract

SiNH3S3(NH4)2(NH3)2 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, four ammonium molecules, and two SiNH3S3 clusters. In each SiNH3S3 cluster, Si4+ is bonded in a tetrahedral geometry to one N3- and three S2- atoms. The Si–N bond length is 1.91 Å. There are one shorter (2.08 Å) and two longer (2.11 Å) Si–S bond lengths. N3- is bonded in a distorted tetrahedral geometry to one Si4+ and three H1+ atoms. There is two shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Si4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Si4+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one Si4+ atom.