Materials Data on NaAlB14 by Materials Project

doi:10.17188/1206884

Title: Materials Data on NaAlB14 by Materials Project

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Abstract

NaAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.53–2.83 Å. Al is bonded to twelve B atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.09–2.46 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Na, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Al and six B atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to one Na, two equivalent Al, and four B atoms. The B–B bond length is 2.15 Å. Inmore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-34763

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; NaAlB14; Al-B-Na

OSTI Identifier:: 1206884

DOI:: https://doi.org/10.17188/1206884

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                    The Materials Project. Materials Data on NaAlB14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1206884.

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                    The Materials Project. Materials Data on NaAlB14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1206884

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                    The Materials Project. 2020.  
"Materials Data on NaAlB14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1206884.  https://www.osti.gov/servlets/purl/1206884. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1206884,

  title        = {Materials Data on NaAlB14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {NaAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to sixteen B atoms. There are a spread of Na–B bond distances ranging from 2.53–2.83 Å. Al is bonded to twelve B atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.09–2.46 Å. There are five inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to two equivalent Na and six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.88 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Na, one Al, and six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. In the third B site, B is bonded in a 8-coordinate geometry to two equivalent Al and six B atoms. There is one shorter (1.83 Å) and one longer (1.85 Å) B–B bond length. In the fourth B site, B is bonded in a 7-coordinate geometry to one Na, two equivalent Al, and four B atoms. The B–B bond length is 2.15 Å. In the fifth B site, B is bonded in a 7-coordinate geometry to one Na and six B atoms. The B–B bond length is 1.76 Å.},

  doi          = {10.17188/1206884},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1206884

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