Materials Data on AgTe by Materials Project

doi:10.17188/1274681

Title: Materials Data on AgTe by Materials Project

Abstract

AgTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four Te1- atoms. There are a spread of Ag–Ag bond distances ranging from 3.01–3.09 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and four Te1- atoms. There are a spread of Ag–Te bond distances ranging from 2.83–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te1- atoms. There are a spread of Ag–Te bond distances ranging from 2.87–2.98 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to four Ag1+ and one Te1- atom. The Te–Te bond length is 2.90 Å. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Ag1+ and two equivalent Te1- atoms. In the third Te1- site, Te1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.

Publication Date:: 2020-07-15

Other Number(s):: mp-568761

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; AgTe; Ag-Te

OSTI Identifier:: 1274681

DOI:: 10.17188/1274681

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                    The Materials Project. Materials Data on AgTe by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1274681.

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                    The Materials Project. Materials Data on AgTe by Materials Project.  United States.  doi:10.17188/1274681.

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                    The Materials Project. 2020.  
"Materials Data on AgTe by Materials Project".  United States.  doi:10.17188/1274681.  https://www.osti.gov/servlets/purl/1274681. Pub date:Wed Jul 15 00:00:00 EDT 2020

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@article{osti_1274681,

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

  author       = {The Materials Project},

  abstractNote = {AgTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three Ag1+ and four Te1- atoms. There are a spread of Ag–Ag bond distances ranging from 3.01–3.09 Å. There are a spread of Ag–Te bond distances ranging from 2.83–3.14 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Ag1+ and four Te1- atoms. There are a spread of Ag–Te bond distances ranging from 2.83–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te1- atoms. There are a spread of Ag–Te bond distances ranging from 2.87–2.98 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 5-coordinate geometry to four Ag1+ and one Te1- atom. The Te–Te bond length is 2.90 Å. In the second Te1- site, Te1- is bonded in a 1-coordinate geometry to one Ag1+ and two equivalent Te1- atoms. In the third Te1- site, Te1- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.},

  doi          = {10.17188/1274681},

  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)