Materials Data on Y(Bi3O5)4 by Materials Project

doi:10.17188/1298974

Title: Materials Data on Y(Bi3O5)4 by Materials Project

Abstract

Y(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Y3+ is bonded to four equivalent O2- atoms to form YO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Y–O bond lengths are 2.19 Å. Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one YO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Bi+3.08+ atoms to form corner-sharing OYBi3 tetrahedra.

Publication Date:: 2020-05-02

Other Number(s):: mp-769643

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; Y(Bi3O5)4; Bi-O-Y

OSTI Identifier:: 1298974

DOI:: 10.17188/1298974

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                    The Materials Project. Materials Data on Y(Bi3O5)4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1298974.

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                    The Materials Project. Materials Data on Y(Bi3O5)4 by Materials Project.  United States.  doi:10.17188/1298974.

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                    The Materials Project. 2020.  
"Materials Data on Y(Bi3O5)4 by Materials Project".  United States.  doi:10.17188/1298974.  https://www.osti.gov/servlets/purl/1298974. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1298974,

  title        = {Materials Data on Y(Bi3O5)4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y(Bi3O5)4 crystallizes in the cubic I23 space group. The structure is three-dimensional. Y3+ is bonded to four equivalent O2- atoms to form YO4 tetrahedra that share corners with twelve equivalent BiO5 square pyramids. All Y–O bond lengths are 2.19 Å. Bi+3.08+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with eight equivalent BiO5 square pyramids, a cornercorner with one YO4 tetrahedra, and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.54 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi+3.08+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi+3.08+ atoms. In the third O2- site, O2- is bonded to one Y3+ and three equivalent Bi+3.08+ atoms to form corner-sharing OYBi3 tetrahedra.},

  doi          = {10.17188/1298974},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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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)