U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H8CN5ClO3 by Materials Project
Abstract
(CN5H6O2)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four water molecules, and four CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.35 Å. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.04 Å. In the fourth N1- site, N1- is bonded in a trigonal non-coplanar geometry to one N1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. In the fifth N1- site, N1- ismore »
- Publication Date:
- Other Number(s):
- mp-1204636
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Cl-H-N-O; H8CN5ClO3; crystal structure
- OSTI Identifier:
- 1719627
- DOI:
- https://doi.org/10.17188/1719627
Citation Formats
Materials Data on H8CN5ClO3 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1719627.
Materials Data on H8CN5ClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1719627
2019.
"Materials Data on H8CN5ClO3 by Materials Project". United States. doi:https://doi.org/10.17188/1719627. https://www.osti.gov/servlets/purl/1719627. Pub date:Sat Jan 12 04:00:00 UTC 2019
@article{osti_1719627,
title = {Materials Data on H8CN5ClO3 by Materials Project},
abstractNote = {(CN5H6O2)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four water molecules, and four CN5H6O2 clusters. In each CN5H6O2 cluster, C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N1- atom. The N–N bond length is 1.35 Å. In the second N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–N bond length is 1.42 Å. The N–H bond length is 1.04 Å. In the fourth N1- site, N1- is bonded in a trigonal non-coplanar geometry to one N1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. In the fifth N1- site, N1- 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 six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.},
doi = {10.17188/1719627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}