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Title: Materials Data on H9CN9 by Materials Project

Abstract

CN5(NH2)3NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, two ammonia molecules, and one CN5 cluster. In the CN5 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.44- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.44- sites. In the first N+1.44- site, N+1.44- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.28 Å. In the second N+1.44- site, N+1.44- is bonded in a distorted single-bond geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.33 Å. In the third N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.34 Å. In the fourth N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.33 Å. In the fifth N+1.44- site, N+1.44- is bonded in a distorted water-like geometry to one C4+ and one N+1.44- atom.

Publication Date:
Other Number(s):
mp-1202455
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; H9CN9; C-H-N
OSTI Identifier:
1729426
DOI:
https://doi.org/10.17188/1729426

Citation Formats

The Materials Project. Materials Data on H9CN9 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729426.
The Materials Project. Materials Data on H9CN9 by Materials Project. United States. doi:https://doi.org/10.17188/1729426
The Materials Project. 2019. "Materials Data on H9CN9 by Materials Project". United States. doi:https://doi.org/10.17188/1729426. https://www.osti.gov/servlets/purl/1729426. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729426,
title = {Materials Data on H9CN9 by Materials Project},
author = {The Materials Project},
abstractNote = {CN5(NH2)3NH3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six ammonia molecules, two ammonia molecules, and one CN5 cluster. In the CN5 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.44- atoms. There is two shorter (1.35 Å) and one longer (1.39 Å) C–N bond length. There are five inequivalent N+1.44- sites. In the first N+1.44- site, N+1.44- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.28 Å. In the second N+1.44- site, N+1.44- is bonded in a distorted single-bond geometry to one C4+ and one N+1.44- atom. The N–N bond length is 1.33 Å. In the third N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.34 Å. In the fourth N+1.44- site, N+1.44- is bonded in a water-like geometry to two N+1.44- atoms. The N–N bond length is 1.33 Å. In the fifth N+1.44- site, N+1.44- is bonded in a distorted water-like geometry to one C4+ and one N+1.44- atom.},
doi = {10.17188/1729426},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}