Materials Data on AlH12(NO5)3 by Materials Project

doi:10.17188/1704275

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

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Abstract

AlH12(NO5)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AlH12(NO5)3 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.89 Å) and four longer (1.90 Å) Al–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+more »« less

Publication Date:: Thu Apr 30 04:00:00 UTC 2020

Other Number(s):: mp-1203296

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:: 1704275

DOI:: https://doi.org/10.17188/1704275

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                    Materials Data on AlH12(NO5)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1704275.

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                    Materials Data on AlH12(NO5)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1704275

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                    2020.  
"Materials Data on AlH12(NO5)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1704275.  https://www.osti.gov/servlets/purl/1704275. Pub date:Thu Apr 30 04:00:00 UTC 2020

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@article{osti_1704275,

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

  
  abstractNote = {AlH12(NO5)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AlH12(NO5)3 sheets oriented in the (0, 1, 0) direction. Al3+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.89 Å) and four longer (1.90 Å) Al–O bond length. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. There are eight 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 distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.},

  doi          = {10.17188/1704275},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 04:00:00 UTC 2020},

  month        = {Thu Apr 30 04:00:00 UTC 2020}

}

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DOI: https://doi.org/10.17188/1704275

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