Materials Data on YbAlB14 by Materials Project

doi:10.17188/1680828

Title: Materials Data on YbAlB14 by Materials Project

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Abstract

YbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Yb–B bond distances ranging from 2.51–2.83 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.10–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.18 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging frommore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1198572

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; YbAlB14; Al-B-Yb

OSTI Identifier:: 1680828

DOI:: https://doi.org/10.17188/1680828

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                    The Materials Project. Materials Data on YbAlB14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1680828.

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                    The Materials Project. Materials Data on YbAlB14 by Materials Project.  United States.  doi:https://doi.org/10.17188/1680828

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                    The Materials Project. 2020.  
"Materials Data on YbAlB14 by Materials Project".  United States.  doi:https://doi.org/10.17188/1680828.  https://www.osti.gov/servlets/purl/1680828. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1680828,

  title        = {Materials Data on YbAlB14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {YbAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Yb–B bond distances ranging from 2.51–2.83 Å. Al3+ is bonded to twelve B+0.43- atoms to form distorted face-sharing AlB12 cuboctahedra. There are a spread of Al–B bond distances ranging from 2.10–2.44 Å. There are five inequivalent B+0.43- sites. In the first B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.86 Å. In the second B+0.43- site, B+0.43- is bonded in a 7-coordinate geometry to one Yb3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–2.18 Å. In the third B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Al3+ and six B+0.43- atoms. There is two shorter (1.77 Å) and two longer (1.83 Å) B–B bond length. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Yb3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.78–1.92 Å. In the fifth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Yb3+, one Al3+, and six B+0.43- atoms. The B–B bond length is 1.84 Å.},

  doi          = {10.17188/1680828},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1680828

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