Materials Data on Sr4Se3S by Materials Project

doi:10.17188/1705583

Title: Materials Data on Sr4Se3S by Materials Project

Abstract

Sr4Se3S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SrSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. In the second Sr2+ site, Sr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing SrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. All Sr–S bond lengths are 3.07 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sr2+ atoms to form SeSr6 octahedra that share corners with three equivalent SeSr6 octahedra, corners with three equivalent SSr6 octahedra, edges with three equivalent SSr6 octahedra, and edges with nine SeSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing SeSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six equivalent Sr2+ atomsmore »« less

Publication Date:: 2020-05-03

Other Number(s):: mp-1218389

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; Sr4Se3S; S-Se-Sr

OSTI Identifier:: 1705583

DOI:: https://doi.org/10.17188/1705583

Citation Formats


                    The Materials Project. Materials Data on Sr4Se3S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1705583.

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                    The Materials Project. Materials Data on Sr4Se3S by Materials Project.  United States.  doi:https://doi.org/10.17188/1705583

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                    The Materials Project. 2020.  
"Materials Data on Sr4Se3S by Materials Project".  United States.  doi:https://doi.org/10.17188/1705583.  https://www.osti.gov/servlets/purl/1705583. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1705583,

  title        = {Materials Data on Sr4Se3S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Sr4Se3S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SrSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. In the second Sr2+ site, Sr2+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing SrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–Se bond lengths are 3.14 Å. All Sr–S bond lengths are 3.07 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sr2+ atoms to form SeSr6 octahedra that share corners with three equivalent SeSr6 octahedra, corners with three equivalent SSr6 octahedra, edges with three equivalent SSr6 octahedra, and edges with nine SeSr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge and corner-sharing SeSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. S2- is bonded to six equivalent Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SeSr6 octahedra, edges with six equivalent SeSr6 octahedra, and edges with six equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 2°.},

  doi          = {10.17188/1705583},

  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)