U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H3C3N5 by Materials Project
Abstract
C3N5H3 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3N5H3 clusters. there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. Theremore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1212579
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; H3C3N5; C-H-N
- OSTI Identifier:
- 1680153
- DOI:
- https://doi.org/10.17188/1680153
Citation Formats
The Materials Project. Materials Data on H3C3N5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1680153.
The Materials Project. Materials Data on H3C3N5 by Materials Project. United States. doi:https://doi.org/10.17188/1680153
The Materials Project. 2020.
"Materials Data on H3C3N5 by Materials Project". United States. doi:https://doi.org/10.17188/1680153. https://www.osti.gov/servlets/purl/1680153. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680153,
title = {Materials Data on H3C3N5 by Materials Project},
author = {The Materials Project},
abstractNote = {C3N5H3 is black P structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C3N5H3 clusters. there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.41 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the seventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two equivalent H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1680153},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}