U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ZrC8(NCl3)2 by Materials Project
Abstract
ZrCl6CC4NC3N crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two methane molecules; two C4N clusters; and two ZrCl6 clusters. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.76 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each ZrCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1178602
- 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; ZrC8(NCl3)2; C-Cl-N-Zr
- OSTI Identifier:
- 1737979
- DOI:
- https://doi.org/10.17188/1737979
Citation Formats
The Materials Project. Materials Data on ZrC8(NCl3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1737979.
The Materials Project. Materials Data on ZrC8(NCl3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1737979
The Materials Project. 2020.
"Materials Data on ZrC8(NCl3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1737979. https://www.osti.gov/servlets/purl/1737979. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1737979,
title = {Materials Data on ZrC8(NCl3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZrCl6CC4NC3N crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two methane molecules; two C4N clusters; and two ZrCl6 clusters. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.52 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.76 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each ZrCl6 cluster, Zr4+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Zr–Cl bond distances ranging from 2.47–2.52 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom.},
doi = {10.17188/1737979},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}