Materials Data on H5CN3O4 by Materials Project
Abstract
CN3H5O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN3H5O4 clusters. C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.32 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N+0.33- site, N+0.33- 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 third N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24232
- 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; H5CN3O4; C-H-N-O
- OSTI Identifier:
- 1199990
- DOI:
- https://doi.org/10.17188/1199990
Citation Formats
The Materials Project. Materials Data on H5CN3O4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1199990.
The Materials Project. Materials Data on H5CN3O4 by Materials Project. United States. doi:https://doi.org/10.17188/1199990
The Materials Project. 2020.
"Materials Data on H5CN3O4 by Materials Project". United States. doi:https://doi.org/10.17188/1199990. https://www.osti.gov/servlets/purl/1199990. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199990,
title = {Materials Data on H5CN3O4 by Materials Project},
author = {The Materials Project},
abstractNote = {CN3H5O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four CN3H5O4 clusters. C4+ is bonded in a trigonal planar geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.33 Å. The C–O bond length is 1.32 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N+0.33- site, N+0.33- 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 third N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.54 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one N+0.33- and one H1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom.},
doi = {10.17188/1199990},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}