skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CuH10C2(NO)8 by Materials Project

Abstract

CuC2H10(NO)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H10(NO)8 clusters. Cu2+ is bonded in a distorted octahedral geometry to two equivalent N+0.50- and four O2- atoms. Both Cu–N bond lengths are 2.03 Å. There are two shorter (1.95 Å) and two longer (2.64 Å) Cu–O bond lengths. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one N+0.50-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Cu2+, one N+0.50-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. Inmore » the fourth N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N+0.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1271803
Report Number(s):
mp-561081
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; CuH10C2(NO)8; C-Cu-H-N-O

Citation Formats

The Materials Project. Materials Data on CuH10C2(NO)8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1271803.
The Materials Project. Materials Data on CuH10C2(NO)8 by Materials Project. United States. https://doi.org/10.17188/1271803
The Materials Project. 2020. "Materials Data on CuH10C2(NO)8 by Materials Project". United States. https://doi.org/10.17188/1271803. https://www.osti.gov/servlets/purl/1271803.
@article{osti_1271803,
title = {Materials Data on CuH10C2(NO)8 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2H10(NO)8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CuC2H10(NO)8 clusters. Cu2+ is bonded in a distorted octahedral geometry to two equivalent N+0.50- and four O2- atoms. Both Cu–N bond lengths are 2.03 Å. There are two shorter (1.95 Å) and two longer (2.64 Å) Cu–O bond lengths. C4+ is bonded in a trigonal planar geometry to two N+0.50- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.28 Å. There are four inequivalent N+0.50- sites. In the first N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. In the second N+0.50- site, N+0.50- is bonded in a 3-coordinate geometry to one C4+, one N+0.50-, and one H1+ atom. The N–N bond length is 1.41 Å. The N–H bond length is 1.03 Å. In the third N+0.50- site, N+0.50- is bonded in a distorted water-like geometry to one Cu2+, one N+0.50-, and two H1+ atoms. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N+0.50- site, N+0.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.50- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+ and one N+0.50- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.50- atom.},
doi = {10.17188/1271803},
url = {https://www.osti.gov/biblio/1271803}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}