Materials Data on ErS2 by Materials Project

doi:10.17188/1350269

Title: Materials Data on ErS2 by Materials Project

Abstract

ErS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are five shorter (2.81 Å) and four longer (2.88 Å) Er–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SEr5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.71 Å.

Publication Date:: 2020-07-15

Other Number(s):: mp-1018687

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; ErS2; Er-S

OSTI Identifier:: 1350269

DOI:: 10.17188/1350269

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                    The Materials Project. Materials Data on ErS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1350269.

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                    The Materials Project. Materials Data on ErS2 by Materials Project.  United States.  doi:10.17188/1350269.

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                    The Materials Project. 2020.  
"Materials Data on ErS2 by Materials Project".  United States.  doi:10.17188/1350269.  https://www.osti.gov/servlets/purl/1350269. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1350269,

  title        = {Materials Data on ErS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {ErS2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine S+1.50- atoms. There are five shorter (2.81 Å) and four longer (2.88 Å) Er–S bond lengths. There are two inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded to five equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SEr5 trigonal bipyramids. In the second S+1.50- site, S+1.50- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent S+1.50- atoms. All S–S bond lengths are 2.71 Å.},

  doi          = {10.17188/1350269},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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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)