Materials Data on BC by Materials Project

doi:10.17188/1268457

Title: Materials Data on BC by Materials Project

Abstract

BC1 is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3+ is bonded to four equivalent C3- atoms to form corner-sharing BC4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.68 Å) B–C bond length. C3- is bonded to four equivalent B3+ atoms to form corner-sharing CB4 tetrahedra.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-20

Other Number(s):: mp-984728

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; BC; B-C

OSTI Identifier:: 1268457

DOI:: 10.17188/1268457

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on BC by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1268457.

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                    Persson, Kristin, & Project, Materials. Materials Data on BC by Materials Project.  United States.  doi:10.17188/1268457.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on BC by Materials Project".  United States.  doi:10.17188/1268457.  https://www.osti.gov/servlets/purl/1268457. Pub date:Mon Jul 20 00:00:00 EDT 2020

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@article{osti_1268457,

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

  author       = {Persson, Kristin and Project, Materials},

  abstractNote = {BC1 is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3+ is bonded to four equivalent C3- atoms to form corner-sharing BC4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.68 Å) B–C bond length. C3- is bonded to four equivalent B3+ atoms to form corner-sharing CB4 tetrahedra.},

  doi          = {10.17188/1268457},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: 10.17188/1268457

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The Materials Project

Persson, Kristin

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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Materials Data on Er(BC)2 by Materials Project

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ScB2C2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Sc2+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Sc–C bond distances ranging from 2.43–2.53 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three C4- atoms. There are a spread of B–C bond distances ranging from 1.55–1.64 Å. In the second B3+ site, B3+ is bonded in a water-like geometry to two C4- atoms. There is one shorter (1.55 Å) and one longer (1.62 Å) B–C bond length.more »« less
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TbB2C2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Tb4+ is bonded in a body-centered cubic geometry to eight equivalent C2- atoms. All Tb–C bond lengths are 2.70 Å. B is bonded in a distorted trigonal planar geometry to three equivalent C2- atoms. There is one shorter (1.53 Å) and two longer (1.61 Å) B–C bond length. C2- is bonded in a 3-coordinate geometry to four equivalent Tb4+ and three equivalent B atoms.
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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)