Materials Data on BaAl9Fe2 by Materials Project

doi:10.17188/1191895

Title: Materials Data on BaAl9Fe2 by Materials Project

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Abstract

BaFe2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Al atoms to form face-sharing BaAl12 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.31 Å) and six longer (2.55 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and eight equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Fe, and eight Al atoms. There are two shorter (2.80 Å) and two longer (3.01 Å) Al–Al bond lengths.

Authors:: The Materials Project

Publication Date:: 2020-07-17

Other Number(s):: mp-16483

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; BaAl9Fe2; Al-Ba-Fe

OSTI Identifier:: 1191895

DOI:: https://doi.org/10.17188/1191895

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                    The Materials Project. Materials Data on BaAl9Fe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1191895.

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                    The Materials Project. Materials Data on BaAl9Fe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1191895

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                    The Materials Project. 2020.  
"Materials Data on BaAl9Fe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1191895.  https://www.osti.gov/servlets/purl/1191895. Pub date:Fri Jul 17 00:00:00 EDT 2020

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@article{osti_1191895,

  title        = {Materials Data on BaAl9Fe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaFe2Al9 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Al atoms to form face-sharing BaAl12 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. Fe is bonded in a 9-coordinate geometry to nine Al atoms. There are three shorter (2.31 Å) and six longer (2.55 Å) Fe–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a linear geometry to two equivalent Fe and eight equivalent Al atoms. All Al–Al bond lengths are 2.85 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Fe, and eight Al atoms. There are two shorter (2.80 Å) and two longer (3.01 Å) Al–Al bond lengths.},

  doi          = {10.17188/1191895},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1191895

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