Materials Data on Eu2SiS4 by Materials Project

doi:10.17188/1198747

Title: Materials Data on Eu2SiS4 by Materials Project

Abstract

Eu2SiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.92–3.48 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.44 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu2+ and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing SEu4Si square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Eu2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Eu2+ and one Si4+ atom.

Publication Date:: 2020-07-14

Other Number(s):: mp-22504

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; Eu2SiS4; Eu-S-Si

OSTI Identifier:: 1198747

DOI:: 10.17188/1198747

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                    The Materials Project. Materials Data on Eu2SiS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1198747.

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                    The Materials Project. Materials Data on Eu2SiS4 by Materials Project.  United States.  doi:10.17188/1198747.

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                    The Materials Project. 2020.  
"Materials Data on Eu2SiS4 by Materials Project".  United States.  doi:10.17188/1198747.  https://www.osti.gov/servlets/purl/1198747. Pub date:Tue Jul 14 00:00:00 EDT 2020

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@article{osti_1198747,

  title        = {Materials Data on Eu2SiS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Eu2SiS4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.92–3.48 Å. In the second Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.44 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. All Si–S bond lengths are 2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Eu2+ and one Si4+ atom to form a mixture of distorted face, edge, and corner-sharing SEu4Si square pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Eu2+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Eu2+ and one Si4+ atom.},

  doi          = {10.17188/1198747},

  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)