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Title: Materials Data on CuH6S2(NO4)2 by Materials Project

Abstract

CuH6(NO)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules, four sulfur trioxide molecules, and two CuH6 clusters. In each CuH6 cluster, Cu2+ is bonded in an octahedral geometry to six H1+ atoms. There are a spread of Cu–H bond distances ranging from 1.52–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. The H–H bond length is 0.87 Å. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1213503
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; CuH6S2(NO4)2; Cu-H-N-O-S
OSTI Identifier:
1708203
DOI:
https://doi.org/10.17188/1708203

Citation Formats

The Materials Project. Materials Data on CuH6S2(NO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1708203.
The Materials Project. Materials Data on CuH6S2(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1708203
The Materials Project. 2019. "Materials Data on CuH6S2(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1708203. https://www.osti.gov/servlets/purl/1708203. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1708203,
title = {Materials Data on CuH6S2(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH6(NO)2(SO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules, four sulfur trioxide molecules, and two CuH6 clusters. In each CuH6 cluster, Cu2+ is bonded in an octahedral geometry to six H1+ atoms. There are a spread of Cu–H bond distances ranging from 1.52–1.62 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. The H–H bond length is 0.87 Å. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to one Cu2+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ atom.},
doi = {10.17188/1708203},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}