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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Si9C10NO18 by Materials Project

(C)9CN(SiO2)9 is Low Tridymite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of six ethyne molecules, four hydrogen cyanide molecules, eighteen methane molecules, two propane molecules, and one SiO2 framework. In the SiO2 framework, there are nine 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 1.61–1.63 Å. In the third 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 fourth 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 fifth 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 sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twenty-one 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 equivalent 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 equivalent 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 equivalent 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 bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6C8N2O19 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si9C8NO19 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3C10NO7 by Materials Project

(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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6C8N2O19 by Materials Project

(C3N)4(Si3O7)4(CO)4(O2)3 crystallizes in the orthorhombic Iba2 space group. The structure is two-dimensional and consists of eight formaldehyde molecules; eight methyleneaziridine molecules; four trioxidane molecules; and two Si3O7 sheets oriented in the (0, 0, 1) direction. In each Si3O7 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 are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the second 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 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 1.63–1.69 Å. 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 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ 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 distorted single-bond geometry to one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗