U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on AlC3(NCl2)3 by Materials Project
Abstract
AlC3(NCl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AlC3(NCl2)3 clusters. In two of the AlC3(NCl2)3 clusters, Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 2.06 Å. There are one shorter (2.13 Å) and two longer (2.14 Å) Al–Cl bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degreesmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-607454
- 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; AlC3(NCl2)3; Al-C-Cl-N
- OSTI Identifier:
- 1277562
- DOI:
- https://doi.org/10.17188/1277562
Citation Formats
The Materials Project. Materials Data on AlC3(NCl2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1277562.
The Materials Project. Materials Data on AlC3(NCl2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1277562
The Materials Project. 2020.
"Materials Data on AlC3(NCl2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1277562. https://www.osti.gov/servlets/purl/1277562. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1277562,
title = {Materials Data on AlC3(NCl2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {AlC3(NCl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AlC3(NCl2)3 clusters. In two of the AlC3(NCl2)3 clusters, Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 2.06 Å. There are one shorter (2.13 Å) and two longer (2.14 Å) Al–Cl bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In two of the AlC3(NCl2)3 clusters, Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 2.09 Å. There are two shorter (2.13 Å) and one longer (2.15 Å) Al–Cl bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1277562},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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