Materials Data on Ba7Al10 by Materials Project

doi:10.17188/1275668

Title: Materials Data on Ba7Al10 by Materials Project

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Abstract

Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to seven Al atoms. There are a spread of Ba–Al bond distances ranging from 3.63–3.67 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.50 Å) and six longer (3.59 Å) Ba–Al bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.59 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Ba–Al bond lengths are 3.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the third Al site, Al is bonded in amore »« less

Authors:: The Materials Project

Publication Date:: 2020-07-14

Other Number(s):: mp-570400

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; Ba7Al10; Al-Ba

OSTI Identifier:: 1275668

DOI:: https://doi.org/10.17188/1275668

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                    The Materials Project. Materials Data on Ba7Al10 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275668.

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                    The Materials Project. Materials Data on Ba7Al10 by Materials Project.  United States.  doi:https://doi.org/10.17188/1275668

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                    The Materials Project. 2020.  
"Materials Data on Ba7Al10 by Materials Project".  United States.  doi:https://doi.org/10.17188/1275668.  https://www.osti.gov/servlets/purl/1275668. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1275668,

  title        = {Materials Data on Ba7Al10 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba7Al10 is Tungsten boride-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to seven Al atoms. There are a spread of Ba–Al bond distances ranging from 3.63–3.67 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to nine Al atoms. There are three shorter (3.50 Å) and six longer (3.59 Å) Ba–Al bond lengths. In the third Ba site, Ba is bonded in a 4-coordinate geometry to ten Al atoms. There are a spread of Ba–Al bond distances ranging from 3.44–3.59 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Al atoms. All Ba–Al bond lengths are 3.85 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to five Ba and four Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. In the third Al site, Al is bonded in a distorted q6 geometry to seven Ba and three equivalent Al atoms.},

  doi          = {10.17188/1275668},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1275668

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