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Title: Materials Data on H5NO2 by Materials Project

Abstract

NH5O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NH5O2 sheet oriented in the (0, 0, 1) direction. N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.07 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.67 Å. 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- and one O2- atom. The H–O bond length is 1.68 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three H1+ and one O2- atom. The O–O bond lengthmore » is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1204044
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; H5NO2; H-N-O
OSTI Identifier:
1672368
DOI:
https://doi.org/10.17188/1672368

Citation Formats

The Materials Project. Materials Data on H5NO2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1672368.
The Materials Project. Materials Data on H5NO2 by Materials Project. United States. doi:https://doi.org/10.17188/1672368
The Materials Project. 2019. "Materials Data on H5NO2 by Materials Project". United States. doi:https://doi.org/10.17188/1672368. https://www.osti.gov/servlets/purl/1672368. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1672368,
title = {Materials Data on H5NO2 by Materials Project},
author = {The Materials Project},
abstractNote = {NH5O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NH5O2 sheet oriented in the (0, 0, 1) direction. N1- is bonded in a tetrahedral geometry to four H1+ atoms. There is two shorter (1.04 Å) and two longer (1.07 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- and one O2- atom. The H–O bond length is 1.67 Å. 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- and one O2- atom. The H–O bond length is 1.68 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three H1+ and one O2- atom. The O–O bond length is 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one H1+ and one O2- atom.},
doi = {10.17188/1672368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}