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

Title: Materials Data on CuH16C4(N5O)2 by Materials Project

Abstract

CuH12(C2N5)2(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and four CuH12(C2N5)2 clusters. In each CuH12(C2N5)2 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and onemore » H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Publication Date:
Other Number(s):
mp-759393
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; CuH16C4(N5O)2; C-Cu-H-N-O
OSTI Identifier:
1291409
DOI:
10.17188/1291409

Citation Formats

The Materials Project. Materials Data on CuH16C4(N5O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291409.
The Materials Project. Materials Data on CuH16C4(N5O)2 by Materials Project. United States. doi:10.17188/1291409.
The Materials Project. 2020. "Materials Data on CuH16C4(N5O)2 by Materials Project". United States. doi:10.17188/1291409. https://www.osti.gov/servlets/purl/1291409. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291409,
title = {Materials Data on CuH16C4(N5O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH12(C2N5)2(H2O)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight water molecules and four CuH12(C2N5)2 clusters. In each CuH12(C2N5)2 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.93 Å) and two longer (1.96 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.39 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1291409},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

Dataset:

Save / Share: