Materials Data on Si3NCl9 by Materials Project

Abstract

(Si3NCl8)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one chlorine molecule and one Si3NCl8 cluster. In the Si3NCl8 cluster, there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form distorted corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.61 Å. There are two shorter (2.04 Å) and one longer (2.32 Å) Si–Cl bond lengths. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.63 Å. There are a spread of Si–Cl bond distances ranging from 2.05–2.15 Å. In the third Si4+ site, Si4+ is bonded to four Cl1- atoms to form distorted corner-sharing SiCl4 tetrahedra. There are a spread of Si–Cl bond distances ranging from 2.04–2.76 Å. N3- is bonded in a bent 150 degrees geometry to two Si4+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Si4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.