Materials Data on Na5Al3H14 by Materials Project

doi:10.17188/1200246

Title: Materials Data on Na5Al3H14 by Materials Project

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Abstract

Na5Al3H14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six H1- atoms to form distorted NaH6 octahedra that share corners with two equivalent NaH6 octahedra, corners with six AlH6 octahedra, and edges with four equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are a spread of Na–H bond distances ranging from 2.22–2.55 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with four equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–71°. All Al–H bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–68°. There is four shorter (1.74 Å) and two longermore »« less

Authors:: The Materials Project

Publication Date:: 2020-05-02

Other Number(s):: mp-24822

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; Na5Al3H14; Al-H-Na

OSTI Identifier:: 1200246

DOI:: https://doi.org/10.17188/1200246

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                    The Materials Project. Materials Data on Na5Al3H14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1200246.

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                    The Materials Project. Materials Data on Na5Al3H14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200246

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                    The Materials Project. 2020.  
"Materials Data on Na5Al3H14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200246.  https://www.osti.gov/servlets/purl/1200246. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1200246,

  title        = {Materials Data on Na5Al3H14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na5Al3H14 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a body-centered cubic geometry to eight equivalent H1- atoms. All Na–H bond lengths are 2.50 Å. In the second Na1+ site, Na1+ is bonded to six H1- atoms to form distorted NaH6 octahedra that share corners with two equivalent NaH6 octahedra, corners with six AlH6 octahedra, and edges with four equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 38–71°. There are a spread of Na–H bond distances ranging from 2.22–2.55 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with four equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–71°. All Al–H bond lengths are 1.75 Å. In the second Al3+ site, Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with two equivalent AlH6 octahedra and corners with eight equivalent NaH6 octahedra. The corner-sharing octahedra tilt angles range from 33–68°. There is four shorter (1.74 Å) and two longer (1.78 Å) Al–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted single-bond geometry to four equivalent Na1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the third H1- site, H1- is bonded to three Na1+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing HNa3Al trigonal pyramids.},

  doi          = {10.17188/1200246},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1200246

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