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Title: Materials Data on AlH10C3N by Materials Project

Abstract

AlC2NH7CH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and two AlC2NH7 clusters. In each AlC2NH7 cluster, Al3+ is bonded to two equivalent N3- and two H1+ atoms to form AlH2N2 tetrahedra that share corners with two equivalent CH3N tetrahedra and an edgeedge with one AlH2N2 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.60 Å) and one longer (1.61 Å) Al–H bond length. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent AlH2N2 tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.33- site, C+3.33- is bonded in a 3-coordinate 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 to two equivalent Al3+ and two C+3.33- atoms to form edge-sharing NAl2C2 tetrahedra. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ ismore » bonded in a single-bond geometry to one Al3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.« less

Publication Date:
Other Number(s):
mp-1199566
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; AlH10C3N; Al-C-H-N
OSTI Identifier:
1723162
DOI:
https://doi.org/10.17188/1723162

Citation Formats

The Materials Project. Materials Data on AlH10C3N by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1723162.
The Materials Project. Materials Data on AlH10C3N by Materials Project. United States. doi:https://doi.org/10.17188/1723162
The Materials Project. 2019. "Materials Data on AlH10C3N by Materials Project". United States. doi:https://doi.org/10.17188/1723162. https://www.osti.gov/servlets/purl/1723162. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1723162,
title = {Materials Data on AlH10C3N by Materials Project},
author = {The Materials Project},
abstractNote = {AlC2NH7CH3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methane molecules and two AlC2NH7 clusters. In each AlC2NH7 cluster, Al3+ is bonded to two equivalent N3- and two H1+ atoms to form AlH2N2 tetrahedra that share corners with two equivalent CH3N tetrahedra and an edgeedge with one AlH2N2 tetrahedra. There is one shorter (1.98 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.60 Å) and one longer (1.61 Å) Al–H bond length. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share corners with two equivalent AlH2N2 tetrahedra. The C–N bond length is 1.48 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+3.33- site, C+3.33- is bonded in a 3-coordinate 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 to two equivalent Al3+ and two C+3.33- atoms to form edge-sharing NAl2C2 tetrahedra. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.},
doi = {10.17188/1723162},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}