Materials Data on YBO3 by Materials Project

doi:10.17188/1681949

Title: Materials Data on YBO3 by Materials Project

Abstract

YBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2019-01-12

Other Number(s):: mp-1216067

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; YBO3; B-O-Y

OSTI Identifier:: 1681949

DOI:: 10.17188/1681949

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on YBO3 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1681949.

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                    Persson, Kristin, & Project, Materials. Materials Data on YBO3 by Materials Project.  United States.  doi:10.17188/1681949.

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                    Persson, Kristin, and Project, Materials. 2019.  
"Materials Data on YBO3 by Materials Project".  United States.  doi:10.17188/1681949.  https://www.osti.gov/servlets/purl/1681949. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1681949,

  title        = {Materials Data on YBO3 by Materials Project},

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

  abstractNote = {YBO3 is Calcite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–O bond distances ranging from 2.29–2.31 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one B3+ atom.},

  doi          = {10.17188/1681949},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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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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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)