Materials Data on Y2TeO6 by Materials Project

doi:10.17188/1300391

Title: Materials Data on Y2TeO6 by Materials Project

Abstract

Y2TeO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.54 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.56 Å. Te6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OY3Te tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form distorted corner-sharing OY3Te tetrahedra.more »« less

Publication Date:: 2020-04-29

Other Number(s):: mp-771238

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; Y2TeO6; O-Te-Y

OSTI Identifier:: 1300391

DOI:: https://doi.org/10.17188/1300391

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                    The Materials Project. Materials Data on Y2TeO6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1300391.

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                    The Materials Project. Materials Data on Y2TeO6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1300391

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                    The Materials Project. 2020.  
"Materials Data on Y2TeO6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1300391.  https://www.osti.gov/servlets/purl/1300391. Pub date:Wed Apr 29 00:00:00 EDT 2020

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@article{osti_1300391,

  title        = {Materials Data on Y2TeO6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y2TeO6 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.57 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.54 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.56 Å. Te6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form a mixture of distorted corner and edge-sharing OY3Te tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te6+ atom. In the third O2- site, O2- is bonded to three Y3+ and one Te6+ atom to form distorted corner-sharing OY3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te6+ atom.},

  doi          = {10.17188/1300391},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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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)