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Title: Materials Data on CuH8C2(N2O3)2 by Materials Project

Abstract

CuC2H8(N2O3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to two N+1.50- and four O2- atoms. Both Cu–N bond lengths are 1.99 Å. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. Both C–N bond lengths are 1.34 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to two N+1.50- and one H1+ atom. Both N–N bond lengths are 1.33 Å. The N–H bond length is 1.83 Å. In the second N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.33 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to one C4+ and one N+1.50- atom. In the fourth N+1.50- site, N+1.50-more » is bonded in a distorted trigonal planar geometry to one Cu2+ and two N+1.50- atoms. There are eight inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 0.97 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1213580
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; CuH8C2(N2O3)2; C-Cu-H-N-O
OSTI Identifier:
1729198
DOI:
https://doi.org/10.17188/1729198

Citation Formats

The Materials Project. Materials Data on CuH8C2(N2O3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1729198.
The Materials Project. Materials Data on CuH8C2(N2O3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729198
The Materials Project. 2019. "Materials Data on CuH8C2(N2O3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729198. https://www.osti.gov/servlets/purl/1729198. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1729198,
title = {Materials Data on CuH8C2(N2O3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2H8(N2O3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cu2+ is bonded in a distorted octahedral geometry to two N+1.50- and four O2- atoms. Both Cu–N bond lengths are 1.99 Å. There are a spread of Cu–O bond distances ranging from 1.98–2.40 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a water-like geometry to two N+1.50- atoms. Both C–N bond lengths are 1.34 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to two N+1.50- and one H1+ atom. Both N–N bond lengths are 1.33 Å. The N–H bond length is 1.83 Å. In the second N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to one Cu2+, one C4+, and one N+1.50- atom. The N–N bond length is 1.33 Å. In the third N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to one C4+ and one N+1.50- atom. In the fourth N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Cu2+ and two N+1.50- atoms. There are eight inequivalent H1+ sites. In the first 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 second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 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 0.97 Å. In the seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one C4+, and one H1+ atom.},
doi = {10.17188/1729198},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}