Materials Data on Al(BH4)3 by Materials Project

doi:10.17188/1272853

Title: Materials Data on Al(BH4)3 by Materials Project

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Abstract

Al(BH4)3 is Protactinium-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Al(BH4)3 clusters. Al3+ is bonded to six H+0.50+ atoms to form distorted AlH6 pentagonal pyramids that share edges with three BH4 tetrahedra. There is two shorter (1.77 Å) and four longer (1.78 Å) Al–H bond length. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+more »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-569787

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; Al(BH4)3; Al-B-H

OSTI Identifier:: 1272853

DOI:: https://doi.org/10.17188/1272853

Citation Formats


                    The Materials Project. Materials Data on Al(BH4)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1272853.

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                    The Materials Project. Materials Data on Al(BH4)3 by Materials Project.  United States.  doi:https://doi.org/10.17188/1272853

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                    The Materials Project. 2020.  
"Materials Data on Al(BH4)3 by Materials Project".  United States.  doi:https://doi.org/10.17188/1272853.  https://www.osti.gov/servlets/purl/1272853. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1272853,

  title        = {Materials Data on Al(BH4)3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al(BH4)3 is Protactinium-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Al(BH4)3 clusters. Al3+ is bonded to six H+0.50+ atoms to form distorted AlH6 pentagonal pyramids that share edges with three BH4 tetrahedra. There is two shorter (1.77 Å) and four longer (1.78 Å) Al–H bond length. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one AlH6 pentagonal pyramid. There is two shorter (1.20 Å) and two longer (1.27 Å) B–H bond length. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Al3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom.},

  doi          = {10.17188/1272853},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1272853

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