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Title: Materials Data on H6N4O9 by Materials Project

Abstract

NH(NH2O3)2HNO3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitric acid molecules, and two NH2O3 clusters. In each NH2O3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.39–1.51 Å. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63more » Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one N3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.« less

Publication Date:
Other Number(s):
mp-1181373
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; H6N4O9; H-N-O
OSTI Identifier:
1743865
DOI:
https://doi.org/10.17188/1743865

Citation Formats

The Materials Project. Materials Data on H6N4O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743865.
The Materials Project. Materials Data on H6N4O9 by Materials Project. United States. doi:https://doi.org/10.17188/1743865
The Materials Project. 2020. "Materials Data on H6N4O9 by Materials Project". United States. doi:https://doi.org/10.17188/1743865. https://www.osti.gov/servlets/purl/1743865. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743865,
title = {Materials Data on H6N4O9 by Materials Project},
author = {The Materials Project},
abstractNote = {NH(NH2O3)2HNO3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, two nitric acid molecules, and two NH2O3 clusters. In each NH2O3 cluster, there are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.39–1.51 Å. In the second N3+ site, N3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one N3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one N3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N3+ atom.},
doi = {10.17188/1743865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}