Materials Data on AlH12(NO5)3 by Materials Project

doi:10.17188/1285519

Title: Materials Data on AlH12(NO5)3 by Materials Project

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Abstract

AlH12(NO5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom.

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-699485

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Al-H-N-O; AlH12(NO5)3; crystal structure

OSTI Identifier:: 1285519

DOI:: https://doi.org/10.17188/1285519

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                    Materials Data on AlH12(NO5)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1285519.

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                    Materials Data on AlH12(NO5)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1285519

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                    2020.  
"Materials Data on AlH12(NO5)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1285519.  https://www.osti.gov/servlets/purl/1285519. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1285519,

  title        = {Materials Data on AlH12(NO5)3 by Materials Project},

  
  abstractNote = {AlH12(NO5)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom.},

  doi          = {10.17188/1285519},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1285519

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