Materials Data on YBiO3 by Materials Project

doi:10.17188/1298295

Title: Materials Data on YBiO3 by Materials Project

Abstract

BiYO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent YO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.25 Å) and three longer (2.36 Å) Y–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are three shorter (2.33 Å) and three longer (2.51 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-22

Other Number(s):: mp-768221

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; YBiO3; Bi-O-Y

OSTI Identifier:: 1298295

DOI:: 10.17188/1298295

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on YBiO3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298295.

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                    Persson, Kristin, & Project, Materials. Materials Data on YBiO3 by Materials Project.  United States.  doi:10.17188/1298295.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on YBiO3 by Materials Project".  United States.  doi:10.17188/1298295.  https://www.osti.gov/servlets/purl/1298295. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1298295,

  title        = {Materials Data on YBiO3 by Materials Project},

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

  abstractNote = {BiYO3 is Ilmenite-like structured and crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y3+ is bonded to six equivalent O2- atoms to form distorted YO6 octahedra that share corners with three equivalent BiO6 octahedra, corners with six equivalent YO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There are three shorter (2.25 Å) and three longer (2.36 Å) Y–O bond lengths. Bi3+ is bonded to six equivalent O2- atoms to form distorted BiO6 octahedra that share corners with three equivalent YO6 octahedra, corners with six equivalent BiO6 octahedra, edges with three equivalent YO6 octahedra, and a faceface with one YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–69°. There are three shorter (2.33 Å) and three longer (2.51 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Y3+ and two equivalent Bi3+ atoms.},

  doi          = {10.17188/1298295},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)