Materials Data on LiMg(AlH4)3 by Materials Project

doi:10.17188/1666875

Title: Materials Data on LiMg(AlH4)3 by Materials Project

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Abstract

LiMg(AlH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.92–2.10 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.89–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners withmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1180600

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; LiMg(AlH4)3; Al-H-Li-Mg

OSTI Identifier:: 1666875

DOI:: https://doi.org/10.17188/1666875

Citation Formats


                    The Materials Project. Materials Data on LiMg(AlH4)3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1666875.

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                    The Materials Project. Materials Data on LiMg(AlH4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1666875

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                    The Materials Project. 2019.  
"Materials Data on LiMg(AlH4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1666875.  https://www.osti.gov/servlets/purl/1666875. Pub date:Fri Jan 11 00:00:00 EST 2019

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@article{osti_1666875,

  title        = {Materials Data on LiMg(AlH4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiMg(AlH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.92–2.10 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.89–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the second Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Al–H bond distances ranging from 1.60–1.64 Å. In the third Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalent LiH6 octahedra and corners with two equivalent MgH6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Al–H bond distances ranging from 1.61–1.65 Å. There are twelve inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the second H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the third H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the fourth H1- site, H1- is bonded in a bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the fifth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the sixth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the seventh H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom. In the eighth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the ninth H1- site, H1- is bonded in a bent 120 degrees geometry to one Li1+ and one Al3+ atom. In the tenth H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the eleventh H1- site, H1- is bonded in a bent 150 degrees geometry to one Mg2+ and one Al3+ atom. In the twelfth H1- site, H1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Al3+ atom.},

  doi          = {10.17188/1666875},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1666875

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