Materials Data on SiH6(NF3)2 by Materials Project

Abstract

SiH6(NF3)2 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four SiH6(NF3)2 clusters. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.70 Å) and four longer (1.73 Å) Si–F bond length. N2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of N–H bond distances ranging from 1.04–1.06 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- and one F1- atom. The H–F bond length is 1.63 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom.