Materials Data on Tl3AgTe2 by Materials Project

doi:10.17188/1280965

Title: Materials Data on Tl3AgTe2 by Materials Project

Abstract

AgTl3Te2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to four Tl1+ and four Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.32–3.68 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.09 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and four Te2- atoms. There are one shorter (3.70 Å) and one longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.32–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+, three Tl1+, and five Te2- atoms. The Tl–Tl bond length is 3.76 Å. There are a spread of Tl–Te bond distances ranging from 3.35–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Tl1+, and five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.29–3.83 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to one Ag1+ and sevenmore »« less

Publication Date:: 2020-07-22

Other Number(s):: mp-650442

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; Tl3AgTe2; Ag-Te-Tl

OSTI Identifier:: 1280965

DOI:: https://doi.org/10.17188/1280965

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                    The Materials Project. Materials Data on Tl3AgTe2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1280965.

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                    The Materials Project. Materials Data on Tl3AgTe2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1280965

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                    The Materials Project. 2020.  
"Materials Data on Tl3AgTe2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1280965.  https://www.osti.gov/servlets/purl/1280965. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1280965,

  title        = {Materials Data on Tl3AgTe2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AgTl3Te2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 7-coordinate geometry to four Tl1+ and four Te2- atoms. There are a spread of Ag–Tl bond distances ranging from 3.32–3.68 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.09 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and four Te2- atoms. There are one shorter (3.70 Å) and one longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.32–3.81 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+, three Tl1+, and five Te2- atoms. The Tl–Tl bond length is 3.76 Å. There are a spread of Tl–Te bond distances ranging from 3.35–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to two equivalent Ag1+, one Tl1+, and five Te2- atoms. There are a spread of Tl–Te bond distances ranging from 3.29–3.83 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 9-coordinate geometry to one Ag1+ and seven Tl1+ atoms. In the second Te2- site, Te2- is bonded in a 10-coordinate geometry to three equivalent Ag1+ and seven Tl1+ atoms.},

  doi          = {10.17188/1280965},

  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)