Materials Data on NaAlH24(SO10)2 by Materials Project

doi:10.17188/1199881

Title: Materials Data on NaAlH24(SO10)2 by Materials Project

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Abstract

NaAl(H2O)12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one NaAl(H2O)12 framework. In the NaAl(H2O)12 framework, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 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 1.00 Å. 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and three H1+ atoms. In the secondmore »« less

Authors:: The Materials Project

Publication Date:: 2019-10-23

Other Number(s):: mp-24046

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; NaAlH24(SO10)2; Al-H-Na-O-S

OSTI Identifier:: 1199881

DOI:: https://doi.org/10.17188/1199881

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                    The Materials Project. Materials Data on NaAlH24(SO10)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1199881.

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                    The Materials Project. Materials Data on NaAlH24(SO10)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199881

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                    The Materials Project. 2019.  
"Materials Data on NaAlH24(SO10)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199881.  https://www.osti.gov/servlets/purl/1199881. Pub date:Wed Oct 23 00:00:00 EDT 2019

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@article{osti_1199881,

  title        = {Materials Data on NaAlH24(SO10)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAl(H2O)12(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional and consists of eight sulfuric acid molecules and one NaAl(H2O)12 framework. In the NaAl(H2O)12 framework, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.51 Å. Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 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 1.00 Å. 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 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms.},

  doi          = {10.17188/1199881},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {10}

}

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DOI: https://doi.org/10.17188/1199881

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