Materials Data on AlH10C3N by Materials Project

doi:10.17188/1730733

Title: Materials Data on AlH10C3N by Materials Project

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Abstract

AlC2NH7CH3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight methane molecules and four 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 (1.97 Å) and one longer (2.01 Å) Al–N bond length. There is one shorter (1.60 Å) and one longer (1.62 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 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. In the second 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. All 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 onemore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-1200757

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; AlH10C3N; Al-C-H-N

OSTI Identifier:: 1730733

DOI:: https://doi.org/10.17188/1730733

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                    The Materials Project. Materials Data on AlH10C3N by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1730733.

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                    The Materials Project. Materials Data on AlH10C3N by Materials Project.  United States.  doi:https://doi.org/10.17188/1730733

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                    The Materials Project. 2020.  
"Materials Data on AlH10C3N by Materials Project".  United States.  doi:https://doi.org/10.17188/1730733.  https://www.osti.gov/servlets/purl/1730733. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1730733,

  title        = {Materials Data on AlH10C3N by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlC2NH7CH3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight methane molecules and four 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 (1.97 Å) and one longer (2.01 Å) Al–N bond length. There is one shorter (1.60 Å) and one longer (1.62 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 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. In the second 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. All 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 C+3.33- 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 Al3+ 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          = {10.17188/1730733},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1730733

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