Materials Data on Al3(BRu2)2 by Materials Project

doi:10.17188/1266269

Title: Materials Data on Al3(BRu2)2 by Materials Project

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Abstract

Ru4Al3B2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six Al and two equivalent B atoms. There are four shorter (2.56 Å) and two longer (2.59 Å) Ru–Al bond lengths. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Al and four equivalent B atoms. There are two shorter (2.64 Å) and four longer (2.87 Å) Ru–Al bond lengths. All Ru–B bond lengths are 2.28 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. In the second Al site, Al is bonded to eight equivalent Ru and four equivalent B atoms to form distorted face-sharing AlB4Ru8 cuboctahedra. All Al–B bond lengths are 2.34 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Ru, one Al, and two equivalent B atoms. The Al–Al bond length is 2.62 Å. Both Al–B bond lengths are 2.65 Å. B is bonded in a 7-coordinate geometry to sixmore » Ru and three Al atoms.« less

Authors:: The Materials Project

Publication Date:: Tue Jul 14 00:00:00 EDT 2020

Other Number(s):: mp-541849

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; Al3(BRu2)2; Al-B-Ru

OSTI Identifier:: 1266269

DOI:: https://doi.org/10.17188/1266269

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                    The Materials Project. Materials Data on Al3(BRu2)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1266269.

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                    The Materials Project. Materials Data on Al3(BRu2)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1266269

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                    The Materials Project. 2020.  
"Materials Data on Al3(BRu2)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1266269.  https://www.osti.gov/servlets/purl/1266269. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1266269,

  title        = {Materials Data on Al3(BRu2)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ru4Al3B2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a body-centered cubic geometry to six Al and two equivalent B atoms. There are four shorter (2.56 Å) and two longer (2.59 Å) Ru–Al bond lengths. Both Ru–B bond lengths are 2.16 Å. In the second Ru site, Ru is bonded in a 10-coordinate geometry to six Al and four equivalent B atoms. There are two shorter (2.64 Å) and four longer (2.87 Å) Ru–Al bond lengths. All Ru–B bond lengths are 2.28 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. In the second Al site, Al is bonded to eight equivalent Ru and four equivalent B atoms to form distorted face-sharing AlB4Ru8 cuboctahedra. All Al–B bond lengths are 2.34 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to eight Ru, one Al, and two equivalent B atoms. The Al–Al bond length is 2.62 Å. Both Al–B bond lengths are 2.65 Å. B is bonded in a 7-coordinate geometry to six Ru and three Al atoms.},

  doi          = {10.17188/1266269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Tue Jul 14 00:00:00 EDT 2020},

  month        = {Tue Jul 14 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1266269

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