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Title: Materials Data on CuH5C5NCl by Materials Project

Abstract

CuC5NH5Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC5NH5Cl sheet oriented in the (-1, 0, 2) direction. Cu1+ is bonded in a 5-coordinate geometry to two C+0.40-, one N3-, and two equivalent Cl1- atoms. There are one shorter (2.06 Å) and one longer (2.13 Å) Cu–C bond lengths. The Cu–N bond length is 1.94 Å. There are one shorter (2.30 Å) and one longer (2.47 Å) Cu–Cl bond lengths. There are five inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom. There is one shorter (1.36 Å) and one longer (1.40 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted linear geometry to one C+0.40- and one N3- atom. The C–N bond length is 1.17 Å. In the third C+0.40- site, C+0.40- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and two H1+ atoms. Both C–H bond lengths are 1.09 Å. In the fourth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom.more » The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the fifth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to one Cu1+, one C+0.40-, and one H1+ atom. The C–H bond length is 1.10 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+0.40- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.« less

Publication Date:
Other Number(s):
mp-570040
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; CuH5C5NCl; C-Cl-Cu-H-N
OSTI Identifier:
1275437
DOI:
10.17188/1275437

Citation Formats

The Materials Project. Materials Data on CuH5C5NCl by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275437.
The Materials Project. Materials Data on CuH5C5NCl by Materials Project. United States. doi:10.17188/1275437.
The Materials Project. 2020. "Materials Data on CuH5C5NCl by Materials Project". United States. doi:10.17188/1275437. https://www.osti.gov/servlets/purl/1275437. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1275437,
title = {Materials Data on CuH5C5NCl by Materials Project},
author = {The Materials Project},
abstractNote = {CuC5NH5Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC5NH5Cl sheet oriented in the (-1, 0, 2) direction. Cu1+ is bonded in a 5-coordinate geometry to two C+0.40-, one N3-, and two equivalent Cl1- atoms. There are one shorter (2.06 Å) and one longer (2.13 Å) Cu–C bond lengths. The Cu–N bond length is 1.94 Å. There are one shorter (2.30 Å) and one longer (2.47 Å) Cu–Cl bond lengths. There are five inequivalent C+0.40- sites. In the first C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom. There is one shorter (1.36 Å) and one longer (1.40 Å) C–C bond length. The C–H bond length is 1.09 Å. In the second C+0.40- site, C+0.40- is bonded in a distorted linear geometry to one C+0.40- and one N3- atom. The C–N bond length is 1.17 Å. In the third C+0.40- site, C+0.40- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and two H1+ atoms. Both C–H bond lengths are 1.09 Å. In the fourth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to two C+0.40- and one H1+ atom. The C–C bond length is 1.44 Å. The C–H bond length is 1.09 Å. In the fifth C+0.40- site, C+0.40- is bonded in a distorted single-bond geometry to one Cu1+, one C+0.40-, and one H1+ atom. The C–H bond length is 1.10 Å. N3- is bonded in a linear geometry to one Cu1+ and one C+0.40- atom. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+0.40- atom. Cl1- is bonded in an L-shaped geometry to two equivalent Cu1+ atoms.},
doi = {10.17188/1275437},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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