Materials Data on LiScS2 by Materials Project

doi:10.17188/1273037

Title: Materials Data on LiScS2 by Materials Project

Abstract

LiScS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.65 Å. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sc–S bond lengths are 2.58 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of corner and edge-sharing SLi3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.

Publication Date:: 2020-07-16

Other Number(s):: mp-1001786

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; LiScS2; Li-S-Sc

OSTI Identifier:: 1273037

DOI:: 10.17188/1273037

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                    The Materials Project. Materials Data on LiScS2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1273037.

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                    The Materials Project. Materials Data on LiScS2 by Materials Project.  United States.  doi:10.17188/1273037.

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                    The Materials Project. 2020.  
"Materials Data on LiScS2 by Materials Project".  United States.  doi:10.17188/1273037.  https://www.osti.gov/servlets/purl/1273037. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1273037,

  title        = {Materials Data on LiScS2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {LiScS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Li–S bond lengths are 2.65 Å. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent LiS6 octahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sc–S bond lengths are 2.58 Å. S2- is bonded to three equivalent Li1+ and three equivalent Sc3+ atoms to form a mixture of corner and edge-sharing SLi3Sc3 octahedra. The corner-sharing octahedral tilt angles are 0°.},

  doi          = {10.17188/1273037},

  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)