Materials Data on AlH15N5Cl3 by Materials Project

doi:10.17188/1285513

Title: Materials Data on AlH15N5Cl3 by Materials Project

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Abstract

AlN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four AlN5H15Cl clusters. In each AlN5H15Cl cluster, Al3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Al–N bond distances ranging from 2.03–2.06 Å. The Al–Cl bond length is 2.31 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. Theremore »« less

Authors:: The Materials Project

Publication Date:: Wed Apr 29 00:00:00 EDT 2020

Other Number(s):: mp-699469

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; AlH15N5Cl3; Al-Cl-H-N

OSTI Identifier:: 1285513

DOI:: https://doi.org/10.17188/1285513

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                    The Materials Project. Materials Data on AlH15N5Cl3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285513.

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                    The Materials Project. Materials Data on AlH15N5Cl3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285513

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                    The Materials Project. 2020.  
"Materials Data on AlH15N5Cl3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285513.  https://www.osti.gov/servlets/purl/1285513. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1285513,

  title        = {Materials Data on AlH15N5Cl3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlN5H15ClCl2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four AlN5H15Cl clusters. In each AlN5H15Cl cluster, Al3+ is bonded in an octahedral geometry to five N3- and one Cl1- atom. There are a spread of Al–N bond distances ranging from 2.03–2.06 Å. The Al–Cl bond length is 2.31 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Al3+ and three H1+ atoms to form distorted corner-sharing NAlH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. Cl1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1285513},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Apr 29 00:00:00 EDT 2020},

  month        = {Wed Apr 29 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285513

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