Materials Data on TlGaCl4 by Materials Project

doi:10.17188/1275814

Title: Materials Data on TlGaCl4 by Materials Project

Abstract

TlGaCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.40–3.47 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom.

Publication Date:: 2020-07-23

Other Number(s):: mp-570609

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; TlGaCl4; Cl-Ga-Tl

OSTI Identifier:: 1275814

DOI:: 10.17188/1275814

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                    The Materials Project. Materials Data on TlGaCl4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1275814.

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                    The Materials Project. Materials Data on TlGaCl4 by Materials Project.  United States.  doi:10.17188/1275814.

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                    The Materials Project. 2020.  
"Materials Data on TlGaCl4 by Materials Project".  United States.  doi:10.17188/1275814.  https://www.osti.gov/servlets/purl/1275814. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1275814,

  title        = {Materials Data on TlGaCl4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {TlGaCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tl1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.40–3.47 Å. Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.21 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one Ga3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Tl1+ and one Ga3+ atom.},

  doi          = {10.17188/1275814},

  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)