Materials Data on HoAlB14 by Materials Project

doi:10.17188/1275233

Title: Materials Data on HoAlB14 by Materials Project

Abstract

HoAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Ho–B bond distances ranging from 2.54–2.84 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 2.12–2.44 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 Ho3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.75–2.25 Å. In the second B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Ho3+, one Al3+, and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–1.86 Å. In the third B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Ho3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.84 Å. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Ho3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.78–1.92more »« less

Publication Date:: 2020-07-23

Other Number(s):: mp-569726

DOE Contract Number:: AC02-05CH11231; EDCBEE

Product Type:: Dataset

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)

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; HoAlB14; Al-B-Ho

OSTI Identifier:: 1275233

DOI:: 10.17188/1275233

Citation Formats


                    The Materials Project. Materials Data on HoAlB14 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275233.

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                    The Materials Project. Materials Data on HoAlB14 by Materials Project.  United States.  doi:10.17188/1275233.

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                    The Materials Project. 2020.  
"Materials Data on HoAlB14 by Materials Project".  United States.  doi:10.17188/1275233.  https://www.osti.gov/servlets/purl/1275233. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1275233,

  title        = {Materials Data on HoAlB14 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {HoAlB14 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to sixteen B+0.43- atoms. There are a spread of Ho–B bond distances ranging from 2.54–2.84 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 2.12–2.44 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 Ho3+, two equivalent Al3+, and four B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.75–2.25 Å. In the second B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to one Ho3+, one Al3+, and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.76–1.86 Å. In the third B+0.43- site, B+0.43- is bonded in a 1-coordinate geometry to one Ho3+ and six B+0.43- atoms. There are a spread of B–B bond distances ranging from 1.74–1.84 Å. In the fourth B+0.43- site, B+0.43- is bonded in a 8-coordinate geometry to two equivalent Ho3+ 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 two equivalent Al3+ and six B+0.43- atoms.},

  doi          = {10.17188/1275233},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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The Materials Project

Harnessing the power of supercomputing and state of the art electronic structure methods, the Materials Project provides open web-based access to computed information on known and predicted materials as well as powerful analysis tools to inspire and design novel materials. Experimental research can be targeted to the most promising compounds from computational data sets. Supercomputing clusters at national laboratories provide the infrastructure that enables computations, data, and algorithms to run at unparalleled speed. Researchers are be able to data-mine scientific trends in materials properties. By providing materials researchers with the information they need to design better, the Materials Project aimsmore »

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Research Org:	Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Argonne National Lab. (ANL), Argonne, IL (United States); University of Califorinia San Diego Supercomputing Center (SDSC), San Diego, CA (United States)
Sponsoring Org:	USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Energy Efficiency and Renewable Energy (EERE), Vehicle Technologies Office (EE-3V)