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Title: 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 » 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.« less

Authors:
Publication Date:
Other Number(s):
mp-1204636
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; H8CN5ClO3; C-Cl-H-N-O
OSTI Identifier:
1719627
DOI:
https://doi.org/10.17188/1719627

Citation Formats

The Materials Project. Materials Data on H8CN5ClO3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1719627.
The Materials Project. Materials Data on H8CN5ClO3 by Materials Project. United States. doi:https://doi.org/10.17188/1719627
The Materials Project. 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 00:00:00 EST 2019
@article{osti_1719627,
title = {Materials Data on H8CN5ClO3 by Materials Project},
author = {The 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}
}