Materials Data on Si9C8NO19 by Materials Project

Abstract

C8NSi9O19 is Low Tridymite-derived structured and crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two C8N clusters and one Si9O19 sheet oriented in the (0, 1, 0) direction. In each C8N cluster, there are four inequivalent C+0.62+ sites. In the first C+0.62+ site, C+0.62+ is bonded in a distorted single-bond geometry to one C+0.62+ and one N3- atom. The C–C bond length is 1.31 Å. The C–N bond length is 1.59 Å. In the second C+0.62+ site, C+0.62+ is bonded in a distorted linear geometry to two C+0.62+ atoms. There is one shorter (1.27 Å) and one longer (1.33 Å) C–C bond length. In the third C+0.62+ site, C+0.62+ is bonded in a single-bond geometry to one C+0.62+ atom. In the fourth C+0.62+ site, C+0.62+ is bonded in a single-bond geometry to one C+0.62+ and one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 4-coordinate geometry to four C+0.62+ atoms. In the Si9O19 sheet, there are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.