Materials Data on Te4Pt3 by Materials Project

doi:10.17188/1309629

Title: Materials Data on Te4Pt3 by Materials Project

Abstract

Pt3Te4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PtTe sheets oriented in the (0, 0, 1) direction and one PtTe2 sheet oriented in the (0, 0, 1) direction. In each PtTe sheet, Pt+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Pt–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt+2.67+ atoms. In the PtTe2 sheet, Pt+2.67+ is bonded to six equivalent Te2- atoms to form edge-sharing PtTe6 octahedra. All Pt–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt+2.67+ atoms.

Publication Date:: 2020-07-16

Other Number(s):: mp-8628

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; Te4Pt3; Pt-Te

OSTI Identifier:: 1309629

DOI:: 10.17188/1309629

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                    The Materials Project. Materials Data on Te4Pt3 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1309629.

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                    The Materials Project. Materials Data on Te4Pt3 by Materials Project.  United States.  doi:10.17188/1309629.

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                    The Materials Project. 2020.  
"Materials Data on Te4Pt3 by Materials Project".  United States.  doi:10.17188/1309629.  https://www.osti.gov/servlets/purl/1309629. Pub date:Thu Jul 16 00:00:00 EDT 2020

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@article{osti_1309629,

  title        = {Materials Data on Te4Pt3 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Pt3Te4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PtTe sheets oriented in the (0, 0, 1) direction and one PtTe2 sheet oriented in the (0, 0, 1) direction. In each PtTe sheet, Pt+2.67+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. There are two shorter (2.63 Å) and one longer (2.64 Å) Pt–Te bond lengths. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt+2.67+ atoms. In the PtTe2 sheet, Pt+2.67+ is bonded to six equivalent Te2- atoms to form edge-sharing PtTe6 octahedra. All Pt–Te bond lengths are 2.72 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt+2.67+ atoms.},

  doi          = {10.17188/1309629},

  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)