Materials Data on Li4TiS4 by Materials Project

doi:10.17188/1290633

Title: Materials Data on Li4TiS4 by Materials Project

Abstract

Li4TiS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.45 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.60 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with sixteen LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-756811

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; Li4TiS4; Li-S-Ti

OSTI Identifier:: 1290633

DOI:: 10.17188/1290633

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                    The Materials Project. Materials Data on Li4TiS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1290633.

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                    The Materials Project. Materials Data on Li4TiS4 by Materials Project.  United States.  doi:10.17188/1290633.

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                    The Materials Project. 2020.  
"Materials Data on Li4TiS4 by Materials Project".  United States.  doi:10.17188/1290633.  https://www.osti.gov/servlets/purl/1290633. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1290633,

  title        = {Materials Data on Li4TiS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li4TiS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.45 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.60 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with sixteen LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ti–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.},

  doi          = {10.17188/1290633},

  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)