Materials Data on Dy(BiO2)3 by Materials Project

doi:10.17188/1298728

Title: Materials Data on Dy(BiO2)3 by Materials Project

Abstract

Dy(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.29 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.28 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 trigonal pyramids.

Authors:: Persson, Kristin

Contributors:

Researcher:

Project, Materials

Publication Date:: 2020-07-15

Other Number(s):: mp-769364

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; Dy(BiO2)3; Bi-Dy-O

OSTI Identifier:: 1298728

DOI:: 10.17188/1298728

Citation Formats


                    Persson, Kristin, and Project, Materials. Materials Data on Dy(BiO2)3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298728.

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                    Persson, Kristin, & Project, Materials. Materials Data on Dy(BiO2)3 by Materials Project.  United States.  doi:10.17188/1298728.

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                    Persson, Kristin, and Project, Materials. 2020.  
"Materials Data on Dy(BiO2)3 by Materials Project".  United States.  doi:10.17188/1298728.  https://www.osti.gov/servlets/purl/1298728. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1298728,

  title        = {Materials Data on Dy(BiO2)3 by Materials Project},

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

  abstractNote = {Dy(BiO2)3 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.29 Å. In the second Dy3+ site, Dy3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.28 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing ODyBi3 trigonal pyramids.},

  doi          = {10.17188/1298728},

  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)