DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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 1.61–1.69more » 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.« less

Publication Date:
Other Number(s):
mp-1201218
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Si9C8NO19; C-N-O-Si
OSTI Identifier:
1725154
DOI:
https://doi.org/10.17188/1725154

Citation Formats

The Materials Project. Materials Data on Si9C8NO19 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1725154.
The Materials Project. Materials Data on Si9C8NO19 by Materials Project. United States. doi:https://doi.org/10.17188/1725154
The Materials Project. 2020. "Materials Data on Si9C8NO19 by Materials Project". United States. doi:https://doi.org/10.17188/1725154. https://www.osti.gov/servlets/purl/1725154. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1725154,
title = {Materials Data on Si9C8NO19 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1725154},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}