skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuH12(NO)6 by Materials Project

Abstract

CuH6OCuN5H6O4(H2)3NH2O(N2O)2(NO)2(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two 1,4,2,3,5,6-dioxatetrazine molecules; twelve dihydrogen molecules; four hydroxylamine, o-amino- molecules; eight nitroxyl molecules; eight water molecules; four water nitrogen molecules; four CuH6O clusters; and four CuN5H6O4 clusters. In each CuH6O cluster, Cu2+ is bonded in a distorted trigonal bipyramidal geometry to four H1+ and one O2- atom. All Cu–H bond lengths are 1.70 Å. The Cu–O bond length is 2.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Cu2+ and one H1+ atom. The H–H bond length is 0.81 Å. In the second 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 third H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms. In each CuN5H6O4 cluster, Cu2+ is bonded in a distorted square pyramidal geometry to four N+0.33- and one O2- atom. There is two shorter (1.92 Å) and two longer (2.02 Å) Cu–N bond length.more » The Cu–O bond length is 2.36 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one O2- atom. The N–H bond length is 1.05 Å. The N–O bond length is 1.36 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent N+0.33- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721035
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; CuH12(NO)6; Cu-H-N-O
OSTI Identifier:
1287297
DOI:
10.17188/1287297

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH12(NO)6 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1287297.
Persson, Kristin, & Project, Materials. Materials Data on CuH12(NO)6 by Materials Project. United States. doi:10.17188/1287297.
Persson, Kristin, and Project, Materials. 2015. "Materials Data on CuH12(NO)6 by Materials Project". United States. doi:10.17188/1287297. https://www.osti.gov/servlets/purl/1287297. Pub date:Sat Mar 07 00:00:00 EST 2015
@article{osti_1287297,
title = {Materials Data on CuH12(NO)6 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuH6OCuN5H6O4(H2)3NH2O(N2O)2(NO)2(H2O)2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two 1,4,2,3,5,6-dioxatetrazine molecules; twelve dihydrogen molecules; four hydroxylamine, o-amino- molecules; eight nitroxyl molecules; eight water molecules; four water nitrogen molecules; four CuH6O clusters; and four CuN5H6O4 clusters. In each CuH6O cluster, Cu2+ is bonded in a distorted trigonal bipyramidal geometry to four H1+ and one O2- atom. All Cu–H bond lengths are 1.70 Å. The Cu–O bond length is 2.04 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 1-coordinate geometry to one Cu2+ and one H1+ atom. The H–H bond length is 0.81 Å. In the second 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 third H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. O2- is bonded in a distorted water-like geometry to one Cu2+ and two equivalent H1+ atoms. In each CuN5H6O4 cluster, Cu2+ is bonded in a distorted square pyramidal geometry to four N+0.33- and one O2- atom. There is two shorter (1.92 Å) and two longer (2.02 Å) Cu–N bond length. The Cu–O bond length is 2.36 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one O2- atom. The N–H bond length is 1.05 Å. The N–O bond length is 1.36 Å. In the second N+0.33- site, N+0.33- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.30 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+0.33- atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent N+0.33- atoms.},
doi = {10.17188/1287297},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {3}
}

Dataset:

Save / Share: