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Title: Materials Data on CuH14C2N10(ClO3)2 by Materials Project

Abstract

CuC2H10(N5O2)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four water molecules, and two CuC2H10(N5O2)2 clusters. In each CuC2H10(N5O2)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to four N1- atoms. There are two shorter (2.00 Å) and two longer (2.06 Å) Cu–N bond lengths. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to onemore » Cu2+, one C4+, and one N1- atom. The N–N bond length is 1.36 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.« less

Publication Date:
Other Number(s):
mp-1198264
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; CuH14C2N10(ClO3)2; C-Cl-Cu-H-N-O
OSTI Identifier:
1662273
DOI:
https://doi.org/10.17188/1662273

Citation Formats

The Materials Project. Materials Data on CuH14C2N10(ClO3)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1662273.
The Materials Project. Materials Data on CuH14C2N10(ClO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1662273
The Materials Project. 2019. "Materials Data on CuH14C2N10(ClO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1662273. https://www.osti.gov/servlets/purl/1662273. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1662273,
title = {Materials Data on CuH14C2N10(ClO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2H10(N5O2)2(H2O)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four water molecules, and two CuC2H10(N5O2)2 clusters. In each CuC2H10(N5O2)2 cluster, Cu2+ is bonded in a distorted octahedral geometry to four N1- atoms. There are two shorter (2.00 Å) and two longer (2.06 Å) Cu–N bond lengths. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There are a spread of C–N bond distances ranging from 1.33–1.37 Å. There are five inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted water-like geometry to one Cu2+, one N1-, and two H1+ atoms. The N–N bond length is 1.41 Å. Both N–H bond lengths are 1.03 Å. In the second N1- site, N1- is bonded in a 3-coordinate geometry to one C4+, one N1-, and one H1+ atom. The N–H bond length is 1.06 Å. In the third N1- site, N1- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N1- site, N1- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one N1- atom. The N–N bond length is 1.36 Å. In the fifth N1- site, N1- is bonded in a distorted trigonal planar geometry to one N1- and two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N1- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N1- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N1- atom.},
doi = {10.17188/1662273},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}