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Title: Materials Data on CuH22C8N10O by Materials Project

Abstract

CuH20(C4N5)2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and eight CuH20(C4N5)2 clusters. In four of the CuH20(C4N5)2 clusters, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–N bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the third C1+ site, C1+ 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 fourth C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. There are five inequivalent N3- sites. Inmore » the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C1+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one C1+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ 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 C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In four of the CuH20(C4N5)2 clusters, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. All Cu–N bond lengths are 1.96 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the third C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one C1+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C1+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. There are ten 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 C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-707973
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; CuH22C8N10O; C-Cu-H-N-O
OSTI Identifier:
1286528
DOI:
10.17188/1286528

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CuH22C8N10O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1286528.
Persson, Kristin, & Project, Materials. Materials Data on CuH22C8N10O by Materials Project. United States. doi:10.17188/1286528.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CuH22C8N10O by Materials Project". United States. doi:10.17188/1286528. https://www.osti.gov/servlets/purl/1286528. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1286528,
title = {Materials Data on CuH22C8N10O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CuH20(C4N5)2H2O crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight water molecules and eight CuH20(C4N5)2 clusters. In four of the CuH20(C4N5)2 clusters, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–N bond length. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.46 Å. All C–H bond lengths are 1.10 Å. In the second C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There are a spread of C–H bond distances ranging from 1.09–1.11 Å. In the third C1+ site, C1+ 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 fourth C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.33 Å) and two longer (1.37 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C1+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. In the fifth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one C1+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ 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 C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In four of the CuH20(C4N5)2 clusters, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. All Cu–N bond lengths are 1.96 Å. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the third C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C1+ site, C1+ is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C1+, and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one C1+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C1+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to three C1+ atoms. There are ten 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 C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1286528},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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