Materials Data on Cs3TlI6 by Materials Project

doi:10.17188/1727147

Title: Materials Data on Cs3TlI6 by Materials Project

Abstract

(Cs)2CsTlI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsTlI6 framework. In the CsTlI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.61 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.02 Å. I1- is bonded in a linear geometry to one Cs1+ and one Tl3+ atom.

Publication Date:: 2020-04-30

Other Number(s):: mp-1112949

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; Cs3TlI6; Cs-I-Tl

OSTI Identifier:: 1727147

DOI:: https://doi.org/10.17188/1727147

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                    The Materials Project. Materials Data on Cs3TlI6 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1727147.

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                    The Materials Project. Materials Data on Cs3TlI6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1727147

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                    The Materials Project. 2020.  
"Materials Data on Cs3TlI6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1727147.  https://www.osti.gov/servlets/purl/1727147. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1727147,

  title        = {Materials Data on Cs3TlI6 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Cs)2CsTlI6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsTlI6 framework. In the CsTlI6 framework, Cs1+ is bonded to six equivalent I1- atoms to form CsI6 octahedra that share corners with six equivalent TlI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–I bond lengths are 3.61 Å. Tl3+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent CsI6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.02 Å. I1- is bonded in a linear geometry to one Cs1+ and one Tl3+ atom.},

  doi          = {10.17188/1727147},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

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DOI: https://doi.org/10.17188/1727147

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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)