Materials Data on Y2Se3 by Materials Project

doi:10.17188/1282368

Title: Materials Data on Y2Se3 by Materials Project

Abstract

Y2Se3 crystallizes in the tetragonal I-42d 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 Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.14 Å. In the second Y3+ site, Y3+ is bonded to eight Se2- atoms to form distorted edge-sharing YSe8 hexagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.90–3.22 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.27 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Y3+ atoms. In the second Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids. In the third Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids.

Publication Date:: 2020-04-30

Other Number(s):: mp-673656

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; Y2Se3; Se-Y

OSTI Identifier:: 1282368

DOI:: 10.17188/1282368

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                    The Materials Project. Materials Data on Y2Se3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1282368.

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                    The Materials Project. Materials Data on Y2Se3 by Materials Project.  United States.  doi:10.17188/1282368.

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                    The Materials Project. 2020.  
"Materials Data on Y2Se3 by Materials Project".  United States.  doi:10.17188/1282368.  https://www.osti.gov/servlets/purl/1282368. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1282368,

  title        = {Materials Data on Y2Se3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Y2Se3 crystallizes in the tetragonal I-42d 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 Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.14 Å. In the second Y3+ site, Y3+ is bonded to eight Se2- atoms to form distorted edge-sharing YSe8 hexagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.90–3.22 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.86–3.27 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Y3+ atoms. In the second Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids. In the third Se2- site, Se2- is bonded to five Y3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeY5 square pyramids.},

  doi          = {10.17188/1282368},

  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)