Materials Data on Si3C10NO7 by Materials Project

Abstract

(C)6Si3C4NO7 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of four benzene molecules and one Si3C4NO7 sheet oriented in the (0, 0, 1) direction. In the Si3C4NO7 sheet, there are three inequivalent Si4+ sites. In the first 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 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 1.62–1.65 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 1.61–1.67 Å. There are four inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one C+0.50+ and one O2- atom. The C–C bond length is 1.22 Å. The C–O bond length is 1.29 Å. In the third C+0.50+ site, C+0.50+ is bonded in a distorted single-bond geometry to one C+0.50+ atom. In the fourth C+0.50+ site, C+0.50+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The C–N bond length is 1.24 Å. The C–O bond length is 1.37 Å. N3- is bonded in a bent 150 degrees geometry to two C+0.50+ atoms. There are seven 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 120 degrees geometry to one Si4+ and one C+0.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one C+0.50+ atom. 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.