Materials Data on Si6C8N2O19 by Materials Project

Abstract

(C)2(Si6C7(NO7)2)2(O2)5 crystallizes in the orthorhombic Ima2 space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four methane molecules; four trioxidane molecules; and two Si6C7(NO7)2 sheets oriented in the (0, 0, 1) direction. In each Si6C7(NO7)2 sheet, there are four 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 (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. 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 1.62–1.78 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. There are five inequivalent C+2.50+ sites. In the first C+2.50+ site, C+2.50+ is bonded in a distorted T-shaped geometry to one N3- and two equivalent O2- atoms. The C–N bond length is 1.55 Å. Both C–O bond lengths are 1.99 Å. In the second C+2.50+ site, C+2.50+ is bonded in a distorted water-like geometry to one N3- and one O2- atom. The C–N bond length is 1.57 Å. The C–O bond length is 1.44 Å. In the third C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.61 Å. In the fourth C+2.50+ site, C+2.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.43 Å. In the fifth C+2.50+ site, C+2.50+ is bonded in a trigonal non-coplanar geometry to one N3- and two equivalent O2- atoms. The C–N bond length is 1.43 Å. Both C–O bond lengths are 1.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four C+2.50+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.50+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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 120 degrees geometry to two equivalent 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 2-coordinate geometry to one Si4+ and two C+2.50+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one C+2.50+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.