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Title: Materials Data on Cu4H24C13N7Cl by Materials Project

Abstract

Cu4C5N5Cl(N(CH3)4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Cu4C5N5Cl framework. In the Cu4C5N5Cl framework, there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two C+0.46- and two N3- atoms to form edge-sharing CuC2N2 tetrahedra. There are one shorter (1.99 Å) and one longer (2.12 Å) Cu–C bond lengths. There is one shorter (1.94 Å) and one longer (1.95 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.90 Å. The Cu–Cl bond length is 2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.89 Å. The Cu–Cl bond length is 2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded to three C+0.46- and one N3- atom to form edge-sharing CuC3N tetrahedra. There are a spread of Cu–C bond distances ranging from 1.91–2.13 Å. The Cu–Nmore » bond length is 1.95 Å. There are five inequivalent C+0.46- sites. In the first C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-691038
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; Cu4H24C13N7Cl; C-Cl-Cu-H-N
OSTI Identifier:
1284601
DOI:
10.17188/1284601

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cu4H24C13N7Cl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284601.
Persson, Kristin, & Project, Materials. Materials Data on Cu4H24C13N7Cl by Materials Project. United States. doi:10.17188/1284601.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cu4H24C13N7Cl by Materials Project". United States. doi:10.17188/1284601. https://www.osti.gov/servlets/purl/1284601. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1284601,
title = {Materials Data on Cu4H24C13N7Cl by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cu4C5N5Cl(N(CH3)4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight tetramethylammonium molecules and one Cu4C5N5Cl framework. In the Cu4C5N5Cl framework, there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two C+0.46- and two N3- atoms to form edge-sharing CuC2N2 tetrahedra. There are one shorter (1.99 Å) and one longer (2.12 Å) Cu–C bond lengths. There is one shorter (1.94 Å) and one longer (1.95 Å) Cu–N bond length. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.90 Å. The Cu–Cl bond length is 2.34 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to one C+0.46-, one N3-, and one Cl1- atom. The Cu–C bond length is 1.85 Å. The Cu–N bond length is 1.89 Å. The Cu–Cl bond length is 2.34 Å. In the fourth Cu1+ site, Cu1+ is bonded to three C+0.46- and one N3- atom to form edge-sharing CuC3N tetrahedra. There are a spread of Cu–C bond distances ranging from 1.91–2.13 Å. The Cu–N bond length is 1.95 Å. There are five inequivalent C+0.46- sites. In the first C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the third C+0.46- site, C+0.46- is bonded in a 1-coordinate geometry to two Cu1+ and one N3- atom. The C–N bond length is 1.19 Å. In the fourth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+0.46- site, C+0.46- is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.18 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the second N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the third N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. In the fifth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C+0.46- atom. Cl1- is bonded in an L-shaped geometry to two Cu1+ atoms.},
doi = {10.17188/1284601},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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