Materials Data on AlC3(NCl2)3 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1277562
- Report Number(s):
- mp-607454
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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