Materials Data on Na2LiAlH6 by Materials Project

doi:10.17188/1184539

Title: Materials Data on Na2LiAlH6 by Materials Project

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Abstract

Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.30–2.59 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.98 Å) and two longer (1.99 Å) Li–H bond length. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Al–H bond lengths are 1.76 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-09

Other Number(s):: mp-24413

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; Na2LiAlH6; Al-H-Li-Na

OSTI Identifier:: 1184539

DOI:: https://doi.org/10.17188/1184539

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                    The Materials Project. Materials Data on Na2LiAlH6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1184539.

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                    The Materials Project. Materials Data on Na2LiAlH6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1184539

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                    The Materials Project. 2020.  
"Materials Data on Na2LiAlH6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1184539.  https://www.osti.gov/servlets/purl/1184539. Pub date:Sat May 09 00:00:00 EDT 2020

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@article{osti_1184539,

  title        = {Materials Data on Na2LiAlH6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight H1- atoms. There are a spread of Na–H bond distances ranging from 2.30–2.59 Å. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six equivalent AlH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.98 Å) and two longer (1.99 Å) Li–H bond length. Al3+ is bonded to six H1- atoms to form AlH6 octahedra that share corners with six equivalent LiH6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. All Al–H bond lengths are 1.76 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the second H1- site, H1- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Li1+, and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Li1+, and one Al3+ atom.},

  doi          = {10.17188/1184539},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1184539

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