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Title: Materials Data on H7NO6 by Materials Project

Abstract

NH7O6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two NH7O6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded inmore » a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. The O–H bond length is 1.62 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of O–H bond distances ranging from 1.01–1.14 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are one shorter (0.97 Å) and one longer (1.02 Å) O–H bond lengths.« less

Authors:
Publication Date:
Other Number(s):
mp-626093
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; H7NO6; H-N-O
OSTI Identifier:
1278554
DOI:
https://doi.org/10.17188/1278554

Citation Formats

The Materials Project. Materials Data on H7NO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278554.
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The Materials Project. Materials Data on H7NO6 by Materials Project. United States. doi:https://doi.org/10.17188/1278554
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The Materials Project. 2020. "Materials Data on H7NO6 by Materials Project". United States. doi:https://doi.org/10.17188/1278554. https://www.osti.gov/servlets/purl/1278554. Pub date:Wed Apr 29 00:00:00 EDT 2020
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@article{osti_1278554,
title = {Materials Data on H7NO6 by Materials Project},
author = {The Materials Project},
abstractNote = {NH7O6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two NH7O6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. The O–H bond length is 1.62 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of O–H bond distances ranging from 1.01–1.14 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are one shorter (0.97 Å) and one longer (1.02 Å) O–H bond lengths.},
doi = {10.17188/1278554},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1278554
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