Materials Data on Li2Tl by Materials Project

doi:10.17188/1727182

Title: Materials Data on Li2Tl by Materials Project

Abstract

Li2Tl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Tl sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Tl atoms to form a mixture of distorted edge and corner-sharing LiTl4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.87 Å) Li–Tl bond lengths. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.99 Å. Tl is bonded in a 6-coordinate geometry to six Li atoms.

Publication Date:: 2020-05-03

Other Number(s):: mp-1077191

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; Li2Tl; Li-Tl

OSTI Identifier:: 1727182

DOI:: https://doi.org/10.17188/1727182

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                    The Materials Project. Materials Data on Li2Tl by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727182.

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                    The Materials Project. Materials Data on Li2Tl by Materials Project.  United States.  doi:https://doi.org/10.17188/1727182

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                    The Materials Project. 2020.  
"Materials Data on Li2Tl by Materials Project".  United States.  doi:https://doi.org/10.17188/1727182.  https://www.osti.gov/servlets/purl/1727182. Pub date:Sun May 03 00:00:00 EDT 2020

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@article{osti_1727182,

  title        = {Materials Data on Li2Tl by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li2Tl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Tl sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Tl atoms to form a mixture of distorted edge and corner-sharing LiTl4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.87 Å) Li–Tl bond lengths. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.99 Å. Tl is bonded in a 6-coordinate geometry to six Li atoms.},

  doi          = {10.17188/1727182},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

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DOI: https://doi.org/10.17188/1727182

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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)