Materials Data on Ba3Al3Ga2 by Materials Project

doi:10.17188/1274988

Title: Materials Data on Ba3Al3Ga2 by Materials Project

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Abstract

Ba3Ga2Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Ga and six equivalent Al atoms. There are three shorter (3.47 Å) and one longer (3.50 Å) Ba–Ga bond lengths. All Ba–Al bond lengths are 3.53 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ba–Ga bond lengths are 3.85 Å. Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Ga–Al bond lengths are 2.72 Å. Al is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Ga, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.

Authors:: The Materials Project

Publication Date:: 2020-07-15

Other Number(s):: mp-569218

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; Ba3Al3Ga2; Al-Ba-Ga

OSTI Identifier:: 1274988

DOI:: https://doi.org/10.17188/1274988

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                    The Materials Project. Materials Data on Ba3Al3Ga2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274988.

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                    The Materials Project. Materials Data on Ba3Al3Ga2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1274988

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                    The Materials Project. 2020.  
"Materials Data on Ba3Al3Ga2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1274988.  https://www.osti.gov/servlets/purl/1274988. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1274988,

  title        = {Materials Data on Ba3Al3Ga2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ba3Ga2Al3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to four equivalent Ga and six equivalent Al atoms. There are three shorter (3.47 Å) and one longer (3.50 Å) Ba–Ga bond lengths. All Ba–Al bond lengths are 3.53 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six equivalent Ga atoms. All Ba–Ga bond lengths are 3.85 Å. Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. All Ga–Al bond lengths are 2.72 Å. Al is bonded in a 2-coordinate geometry to four equivalent Ba, two equivalent Ga, and two equivalent Al atoms. Both Al–Al bond lengths are 2.84 Å.},

  doi          = {10.17188/1274988},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1274988

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