U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CuH10C2(NCl2)2 by Materials Project
Abstract
CuC2H10(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H10(NCl2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six Cl1- atoms to form distorted corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cu–Cl bond distances ranging from 2.30–3.00 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. 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 C1- atom. In the fifth H1+ site,more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1203110
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; CuH10C2(NCl2)2; C-Cl-Cu-H-N
- OSTI Identifier:
- 1745291
- DOI:
- https://doi.org/10.17188/1745291
Citation Formats
The Materials Project. Materials Data on CuH10C2(NCl2)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1745291.
The Materials Project. Materials Data on CuH10C2(NCl2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1745291
The Materials Project. 2020.
"Materials Data on CuH10C2(NCl2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1745291. https://www.osti.gov/servlets/purl/1745291. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1745291,
title = {Materials Data on CuH10C2(NCl2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuC2H10(NCl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuC2H10(NCl2)2 sheet oriented in the (0, 0, 1) direction. Cu2+ is bonded to six Cl1- atoms to form distorted corner-sharing CuCl6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Cu–Cl bond distances ranging from 2.30–3.00 Å. C1- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.49 Å. Both C–H bond lengths are 1.10 Å. N3- is bonded in a tetrahedral geometry to one C1- and three H1+ atoms. There is one shorter (1.04 Å) and two longer (1.05 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.10 Å. 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 C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cu2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom.},
doi = {10.17188/1745291},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sun May 03 00:00:00 EDT 2020},
month = {Sun May 03 00:00:00 EDT 2020}
}